200,000+ products from a single source!
sales@angenechem.com
162093-45-0 | 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]ethylidene]-1-cyclopenten-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt, sodium salt (1:1)
CAS No: 162093-45-0 Catalog No: AG001SPZ MDL No:
Product Description
Catalog Number:
AG001SPZ
Chemical Name:
1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]ethylidene]-1-cyclopenten-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt, sodium salt (1:1)
CAS Number:
162093-45-0
Molecular Formula:
C45H48ClN2NaO6S2
Molecular Weight:
835.4452
IUPAC Name:
sodium;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C45H49ClN2O6S2.Na/c1-44(2)39(47(27-9-11-29-55(49,50)51)37-23-19-31-13-5-7-15-35(31)41(37)44)25-21-33-17-18-34(43(33)46)22-26-40-45(3,4)42-36-16-8-6-14-32(36)20-24-38(42)48(40)28-10-12-30-56(52,53)54;/h5-8,13-16,19-26H,9-12,17-18,27-30H2,1-4H3,(H-,49,50,51,52,53,54);/q;+1/p-1
InChI Key:
GWNUVHLCVJYSKU-UHFFFAOYSA-M
SMILES:
ClC1=C(CCC1=CC=C1N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)C=CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2.[Na+]
Properties
Complexity:
1690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
834.254g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
835.447g/mol
Monoisotopic Mass:
834.254g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.