2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid

C49H57N4O11S3+ — CID 59098562

IUPAC2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid
SMILESCCOC(=O)N1CC[N+](=C2C(=C/C=C3/N(CCS(=O)(=O)O)c4ccc5cc(C)ccc5c4C3(C)C)CCC2=C/C=C2/N(CCS(=O)(=O)O)c3ccc4cc(SOOO)ccc4c3C2(C)C)CC1
InChIInChI=1S/C49H56N4O11S3/c1-7-62-47(54)51-24-22-50(23-25-51)46-33(13-20-42-48(3,4)44-38-16-8-32(2)30-35(38)11-18-40(44)52(42)26-28-66(56,57)58)9-10-34(46)14-21-43-49(5,6)45-39-17-15-37(65-64-63-55)31-36(39)12-19-41(45)53(43)27-29-67(59,60)61/h8,11-21,30-31H,7,9-10,22-29H2,1-6H3,(H2-,55,56,57,58,59,60,61)/p+1
InChIKeyLYODAGPXKDRSAW-UHFFFAOYSA-O
MW974.21 g/mol
LogP8.74
Rot. Bonds12

About 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid

2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid (PubChem CID 59098562) has the molecular formula C49H57N4O11S3+ and a molecular weight of 974.21 g/mol. Its IUPAC name is 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid
PubChem CID59098562
Molecular FormulaC49H57N4O11S3+
Molecular Weight974.21 g/mol
Exact Mass973.32
IUPAC Name2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid
SMILESCCOC(=O)N1CC[N+](=C2C(=C/C=C3/N(CCS(=O)(=O)O)c4ccc5cc(C)ccc5c4C3(C)C)CCC2=C/C=C2/N(CCS(=O)(=O)O)c3ccc4cc(SOOO)ccc4c3C2(C)C)CC1
InChIInChI=1S/C49H56N4O11S3/c1-7-62-47(54)51-24-22-50(23-25-51)46-33(13-20-42-48(3,4)44-38-16-8-32(2)30-35(38)11-18-40(44)52(42)26-28-66(56,57)58)9-10-34(46)14-21-43-49(5,6)45-39-17-15-37(65-64-63-55)31-36(39)12-19-41(45)53(43)27-29-67(59,60)61/h8,11-21,30-31H,7,9-10,22-29H2,1-6H3,(H2-,55,56,57,58,59,60,61)/p+1
InChIKeyLYODAGPXKDRSAW-UHFFFAOYSA-O
XLogP8.74
TPSA186.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.21
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 72655777
4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58151701
3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
CID 58649431
ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate
CID 59961137
(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
CID 162026399
3-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-7-sulfo-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]phenyl]propanoic acid
CID 168819730
4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58332459
4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 123502183
(2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 159147331
sodium (2E)-3-(2-acetyloxyethyl)-2-[(2E)-2-[3-[(E)-2-[3-(2-acetyloxyethyl)-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate
CID 159562742
(2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 123319196
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid (CID 59098562) is 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid is CCOC(=O)N1CC[N+](=C2C(=C/C=C3/N(CCS(=O)(=O)O)c4ccc5cc(C)ccc5c4C3(C)C)CCC2=C/C=C2/N(CCS(=O)(=O)O)c3ccc4cc(SOOO)ccc4c3C2(C)C)CC1.
What is the InChIKey of 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
The InChIKey is LYODAGPXKDRSAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H56N4O11S3/c1-7-62-47(54)51-24-22-50(23-25-51)46-33(13-20-42-48(3,4)44-38-16-8-32(2)30-35(38)11-18-40(44)52(42)26-28-66(56,57)58)9-10-34(46)14-21-43-49(5,6)45-39-17-15-37(65-64-63-55)31-36(39)12-19-41(45)53(43)27-29-67(59,60)61/h8,11-21,30-31H,7,9-10,22-29H2,1-6H3,(H2-,55,56,57,58,59,60,61)/p+1.
What are the key properties of 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid has a molecular weight of 974.21 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 59098562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).