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

C42H44ClN2O12S4+ — CID 72502482

About 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

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 (PubChem CID 72502482) has the molecular formula C42H44ClN2O12S4+ and a molecular weight of 932.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 72502482
• Molecular Formula: C42H44ClN2O12S4+
• Molecular Weight: 932.54 g/mol
• Exact Mass: 931.15
• IUPAC Name: 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
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCS(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2Cl)N(CCS(=O)(=O)O)c2ccc3cc(SOOO)ccc3c21
• InChI: InChI=1S/C42H43ClN2O12S4/c1-41(2)36(44(20-22-59(47,48)49)34-16-8-28-24-30(58-57-56-46)12-14-32(28)38(34)41)18-10-26-6-5-7-27(40(26)43)11-19-37-42(3,4)39-33-15-13-31(61(53,54)55)25-29(33)9-17-35(39)45(37)21-23-60(50,51)52/h8-19,24-25H,5-7,20-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55)/p+1
• InChIKey: QRVRFUKQQSTKRU-UHFFFAOYSA-O
• XLogP: 8.66
• TPSA: 208.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.54
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCS(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2Cl)N(CCS(=O)(=O)O)c2ccc3cc(SOOO)ccc3c21.

What is the InChIKey of 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?

The InChIKey is QRVRFUKQQSTKRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H43ClN2O12S4/c1-41(2)36(44(20-22-59(47,48)49)34-16-8-28-24-30(58-57-56-46)12-14-32(28)38(34)41)18-10-26-6-5-7-27(40(26)43)11-19-37-42(3,4)39-33-15-13-31(61(53,54)55)25-29(33)9-17-35(39)45(37)21-23-60(50,51)52/h8-19,24-25H,5-7,20-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55)/p+1.

What are the key properties of 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?

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 has a molecular weight of 932.54 g/mol, XLogP of 8.66, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 72502482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).