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1010386-62-5 | 3H-IndoliuM, 2-[3-[1,3-dihydro-3,3-diMethyl-1-[6-oxo-6-(2-propyn-1-ylaMino)hexyl]-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-diMethyl-5-sulfo-
CAS No: 1010386-62-5 Catalog No: AG0003L0 MDL No:
Product Description
Catalog Number:
AG0003L0
Chemical Name:
3H-IndoliuM, 2-[3-[1,3-dihydro-3,3-diMethyl-1-[6-oxo-6-(2-propyn-1-ylaMino)hexyl]-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-diMethyl-5-sulfo-
CAS Number:
1010386-62-5
Molecular Formula:
C34H42N3O7S2+
Molecular Weight:
668.8432
IUPAC Name:
2-[3-[3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
InChI:
InChI=1S/C34H41N3O7S2/c1-7-20-35-32(38)15-10-9-11-21-37-29-19-17-25(46(42,43)44)23-27(29)34(5,6)31(37)14-12-13-30-33(3,4)26-22-24(45(39,40)41)16-18-28(26)36(30)8-2/h1,12-14,16-19,22-23H,8-11,15,20-21H2,2-6H3,(H2-,35,38,39,40,41,42,43,44)
InChI Key:
DVBDEKRWCVSXGU-UHFFFAOYSA-N
SMILES:
C#CCNC(=O)CCCCCN1c2ccc(cc2C(C1=CC=CC1=[N+](CC)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
667.239g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
667.836g/mol
Monoisotopic Mass:
667.239g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
3.8
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