2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid

C59H67N2O19S4+ — CID 168819712

IUPAC2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid
SMILESCc1cc(OC2=C(/C=C/C3=[N+](CCCCOS(=O)O)c4ccc5cc(SOOO)cc(OCC(=O)O)c5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)cc(OCC(=O)O)c4c3C2(C)C)cc(C)c1C
InChIInChI=1S/C59H66N2O19S4/c1-35-27-42(28-36(2)37(35)3)78-57-38(17-21-49-58(4,5)55-45(60(49)23-8-10-25-77-82(67)68)19-15-40-29-43(81-80-79-66)31-47(53(40)55)75-33-51(62)63)13-12-14-39(57)18-22-50-59(6,7)56-46(61(50)24-9-11-26-83(69,70)71)20-16-41-30-44(84(72,73)74)32-48(54(41)56)76-34-52(64)65/h15-22,27-32H,8-14,23-26,33-34H2,1-7H3,(H5-,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1
InChIKeyHVXCCYAXZQXOHM-UHFFFAOYSA-O
MW1236.45 g/mol
LogP11.18
Rot. Bonds26

About 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid

2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid (PubChem CID 168819712) has the molecular formula C59H67N2O19S4+ and a molecular weight of 1236.45 g/mol. Its IUPAC name is 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid
PubChem CID168819712
Molecular FormulaC59H67N2O19S4+
Molecular Weight1236.45 g/mol
Exact Mass1235.32
IUPAC Name2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid
SMILESCc1cc(OC2=C(/C=C/C3=[N+](CCCCOS(=O)O)c4ccc5cc(SOOO)cc(OCC(=O)O)c5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)cc(OCC(=O)O)c4c3C2(C)C)cc(C)c1C
InChIInChI=1S/C59H66N2O19S4/c1-35-27-42(28-36(2)37(35)3)78-57-38(17-21-49-58(4,5)55-45(60(49)23-8-10-25-77-82(67)68)19-15-40-29-43(81-80-79-66)31-47(53(40)55)75-33-51(62)63)13-12-14-39(57)18-22-50-59(6,7)56-46(61(50)24-9-11-26-83(69,70)71)20-16-41-30-44(84(72,73)74)32-48(54(41)56)76-34-52(64)65/h15-22,27-32H,8-14,23-26,33-34H2,1-7H3,(H5-,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1
InChIKeyHVXCCYAXZQXOHM-UHFFFAOYSA-O
XLogP11.18
TPSA302.50 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.45
LogP ≤ 511.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid with MolForge

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Related Compounds

2-[(2E)-2-[(2E)-2-[3-[(E)-2-[9-(carboxymethoxy)-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-sulfobenzo[e]indol-3-ium-2-yl]ethenyl]-2-naphthalen-2-yloxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-9-yl]oxyacetic acid
CID 168819708
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfinooxybutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59063350
decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
CID 161367916
2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 76598216
4-[(2E)-2-[(2E)-2-[2-(2,6-diiodo-4-methylphenoxy)-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332462
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
2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-7-sulfonic acid
CID 72502482
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate
CID 170179644
4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 147437320
(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 167208037
(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 162785600
4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 129092184

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid?
The IUPAC name of 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid (CID 168819712) is 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid is Cc1cc(OC2=C(/C=C/C3=[N+](CCCCOS(=O)O)c4ccc5cc(SOOO)cc(OCC(=O)O)c5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)cc(OCC(=O)O)c4c3C2(C)C)cc(C)c1C.
What is the InChIKey of 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid?
The InChIKey is HVXCCYAXZQXOHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H66N2O19S4/c1-35-27-42(28-36(2)37(35)3)78-57-38(17-21-49-58(4,5)55-45(60(49)23-8-10-25-77-82(67)68)19-15-40-29-43(81-80-79-66)31-47(53(40)55)75-33-51(62)63)13-12-14-39(57)18-22-50-59(6,7)56-46(61(50)24-9-11-26-83(69,70)71)20-16-41-30-44(84(72,73)74)32-48(54(41)56)76-34-52(64)65/h15-22,27-32H,8-14,23-26,33-34H2,1-7H3,(H5-,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1.
What are the key properties of 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid?
2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid has a molecular weight of 1236.45 g/mol, XLogP of 11.18, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[9-(carboxymethoxy)-1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-(3,4,5-trimethylphenoxy)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfinooxybutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-9-yl]oxyacetic acid is sourced from PubChem (CID 168819712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).