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Chemical Product CAS:100310-92-7N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-aminium 2,3-dicarboxy-2-(hydroxymethyl)propanoate

CAS:100310-92-7
N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-aminium 2,3-dicarboxy-2-(hydroxymethyl)propanoate

  • CAS No:

    100310-92-7
  • Name:

    N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-aminium 2,3-dicarboxy-2-(hydroxymethyl)propanoate
  • Molecular Formula:

    C23H35NO10
  • Molecular Weight:

    485.5247
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N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2- ( CASNO:100310-92-7 )

Identification and Related Records
Name:
N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-aminium 2,3-dicarboxy-2-(hydroxymethyl)propanoate
CAS Registry number:
100310-92-7
Iupac name:
2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;
diethyl-[3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propyl]azanium
Synonyms:
2-(2-(3-(Diethylamino)propoxy)ethyl)-2-methyl-1,3-benzodioxole citrate
1,3-BENZODIOXOLE, 2-(2-(3-(DIETHYLAMINO)PROPOXY)ETHYL)-2-METHYL-, CITRATE
100310-92-7
n,n-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-aminium 2,3-dicarboxy-2-(hydroxymethyl)propanoate
AC1L1NJB
AC1Q229J
LS-34679
2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate
diethyl-[3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propyl]azanium
Molecular Formula:
C23H35NO10
Molecular Weight:
485.5247
Inchi:
InChI=1/C17H27NO3.C6H8O7/c1-4-18(5-2)12-8-13-19-14-11-17(3)20-15-9-6-7-10-16(15)21-17;7-2-6(4(10)11,5(12)13)1-3(8)9/h6-7,9-10H,4-5,8,11-14H2,1-3H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
Canonical SMILES:
CC[NH+](CC)CCCOCCC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]
Chemical and Physical Properties
Density:
g/cm3
Boiling Point:
367.1°C at 760 mmHg
Vapour:
1.39E-05mmHg at 25°C
Flash Point:
100.7°C
Computed Properties:
Molecular Weight:485.5247 [g/mol]
Molecular Formula:C23H35NO10
H-Bond Donor:4
H-Bond Acceptor:10
Rotatable Bond Count:13
Exact Mass:485.226096
MonoIsotopic Mass:485.226096
Topological Polar Surface Area:167
Heavy Atom Count:34
Formal Charge:0
Complexity:520
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2
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