4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid

C46H55N2O8S2+ — CID 168782237

IUPAC4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid
SMILESCC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(CCCc3ccc(O)cc3)c3ccccc3C2(C)CCCCS(=O)(=O)O)C(C)(C)c2c1ccc1ccc(SOOO)cc21
InChIInChI=1S/C46H54N2O8S2/c1-33(49)14-6-5-10-29-48-41-27-23-35-22-26-37(57-56-55-51)32-38(35)44(41)45(2,3)42(48)18-12-19-43-46(4,28-9-11-31-58(52,53)54)39-16-7-8-17-40(39)47(43)30-13-15-34-20-24-36(50)25-21-34/h7-8,12,16-27,32H,5-6,9-11,13-15,28-31H2,1-4H3,(H2-,50,51,52,53,54)/p+1
InChIKeySJGSCAVXHQZICH-UHFFFAOYSA-O
MW828.09 g/mol
LogP10.41
Rot. Bonds20

About 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid (PubChem CID 168782237) has the molecular formula C46H55N2O8S2+ and a molecular weight of 828.09 g/mol. Its IUPAC name is 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid
PubChem CID168782237
Molecular FormulaC46H55N2O8S2+
Molecular Weight828.09 g/mol
Exact Mass827.34
IUPAC Name4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid
SMILESCC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(CCCc3ccc(O)cc3)c3ccccc3C2(C)CCCCS(=O)(=O)O)C(C)(C)c2c1ccc1ccc(SOOO)cc21
InChIInChI=1S/C46H54N2O8S2/c1-33(49)14-6-5-10-29-48-41-27-23-35-22-26-37(57-56-55-51)32-38(35)44(41)45(2,3)42(48)18-12-19-43-46(4,28-9-11-31-58(52,53)54)39-16-7-8-17-40(39)47(43)30-13-15-34-20-24-36(50)25-21-34/h7-8,12,16-27,32H,5-6,9-11,13-15,28-31H2,1-4H3,(H2-,50,51,52,53,54)/p+1
InChIKeySJGSCAVXHQZICH-UHFFFAOYSA-O
XLogP10.41
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.09
LogP ≤ 510.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid with MolForge

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Related Compounds

1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 157088596
(2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 168782225
4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate
CID 59086682
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
(2Z)-2-[(2Z,4Z,6E)-4-chloro-7-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 59100601
1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 15864222

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid (CID 168782237) is 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid is CC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(CCCc3ccc(O)cc3)c3ccccc3C2(C)CCCCS(=O)(=O)O)C(C)(C)c2c1ccc1ccc(SOOO)cc21.
What is the InChIKey of 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid?
The InChIKey is SJGSCAVXHQZICH-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H54N2O8S2/c1-33(49)14-6-5-10-29-48-41-27-23-35-22-26-37(57-56-55-51)32-38(35)44(41)45(2,3)42(48)18-12-19-43-46(4,28-9-11-31-58(52,53)54)39-16-7-8-17-40(39)47(43)30-13-15-34-20-24-36(50)25-21-34/h7-8,12,16-27,32H,5-6,9-11,13-15,28-31H2,1-4H3,(H2-,50,51,52,53,54)/p+1.
What are the key properties of 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid?
4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid has a molecular weight of 828.09 g/mol, XLogP of 10.41, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-oxoheptyl)-8-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[3-(4-hydroxyphenyl)propyl]-3-methylindol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 168782237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).