2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C38H53N4O9S2+ — CID 163285716

IUPAC2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1C(=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C38H52N4O9S2/c1-9-41-30-19-17-26(52(45,46)47)24-28(30)37(5,6)32(41)14-13-15-33-38(7,8)29-25-27(53(48,49)50)18-20-31(29)42(33)23-12-10-11-16-34(43)39-21-22-40-35(44)51-36(2,3)4/h13-15,17-20,24-25H,9-12,16,21-23H2,1-8H3,(H3-,39,40,43,44,45,46,47,48,49,50)/p+1
InChIKeyJTKLJIXEGHOPBL-UHFFFAOYSA-O
MW773.99 g/mol
LogP6.02
Rot. Bonds14

About 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 163285716) has the molecular formula C38H53N4O9S2+ and a molecular weight of 773.99 g/mol. Its IUPAC name is 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
PubChem CID163285716
Molecular FormulaC38H53N4O9S2+
Molecular Weight773.99 g/mol
Exact Mass773.32
IUPAC Name2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1C(=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C38H52N4O9S2/c1-9-41-30-19-17-26(52(45,46)47)24-28(30)37(5,6)32(41)14-13-15-33-38(7,8)29-25-27(53(48,49)50)18-20-31(29)42(33)23-12-10-11-16-34(43)39-21-22-40-35(44)51-36(2,3)4/h13-15,17-20,24-25H,9-12,16,21-23H2,1-8H3,(H3-,39,40,43,44,45,46,47,48,49,50)/p+1
InChIKeyJTKLJIXEGHOPBL-UHFFFAOYSA-O
XLogP6.02
TPSA182.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.99
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptyl]indol-1-ium-5-sulfonic acid
CID 147317846
3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
CID 76600485
2-[3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 100912272
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
(2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 122705985
(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 123288549
2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172741776
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 163285716) is 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is JTKLJIXEGHOPBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H52N4O9S2/c1-9-41-30-19-17-26(52(45,46)47)24-28(30)37(5,6)32(41)14-13-15-33-38(7,8)29-25-27(53(48,49)50)18-20-31(29)42(33)23-12-10-11-16-34(43)39-21-22-40-35(44)51-36(2,3)4/h13-15,17-20,24-25H,9-12,16,21-23H2,1-8H3,(H3-,39,40,43,44,45,46,47,48,49,50)/p+1.
What are the key properties of 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 773.99 g/mol, XLogP of 6.02, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 163285716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).