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71929-13-0 | SODIUM 2-(HEPTADECENYL)-4,5-DIHYDRO-1-(2-HYDROXYETHYL)-1-(2-HYDROXY-3-SULFONATOPROPYL)-1H-IMIDAZOLIUM HYDROXIDE
CAS No: 71929-13-0 Catalog No: AG005OU6 MDL No:
Product Description
Catalog Number:
AG005OU6
Chemical Name:
SODIUM 2-(HEPTADECENYL)-4,5-DIHYDRO-1-(2-HYDROXYETHYL)-1-(2-HYDROXY-3-SULFONATOPROPYL)-1H-IMIDAZOLIUM HYDROXIDE
CAS Number:
71929-13-0
Molecular Formula:
C25H49N2NaO6S
Molecular Weight:
528.7211
IUPAC Name:
sodium;3-[2-heptadec-1-enyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonate;hydroxide
InChI:
InChI=1S/C25H48N2O5S.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-26-18-19-27(25,20-21-28)22-24(29)23-33(30,31)32;;/h16-17,24,28-29H,2-15,18-23H2,1H3;;1H2/q;+1;/p-1
InChI Key:
VUAGQMZCWSBMDT-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CCO)CC(CS(=O)(=O)[O-])O.[Na+].[OH-]
EC Number:
276-186-4
Properties
Complexity:
647
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.321g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
528.725g/mol
Monoisotopic Mass:
528.321g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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