(2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid

C42H43ClN2O12S4+2 — CID 23377170

About (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid

(2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid (PubChem CID 23377170) has the molecular formula C42H43ClN2O12S4+2 and a molecular weight of 931.53 g/mol. Its IUPAC name is (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid.

Molecular Properties

• Compound Name: (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid
• PubChem CID: 23377170
• Molecular Formula: C42H43ClN2O12S4+2
• Molecular Weight: 931.53 g/mol
• Exact Mass: 930.14
• IUPAC Name: (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\C(C)(C)c4c(ccc5cc(S(=O)(=O)O)ccc45)[N+]34CC4S(=O)(=O)O)CCC2)=[N+](CCS(=O)(=O)O)c2ccc3cc(SOOO)ccc3c21
• InChI: InChI=1S/C42H41ClN2O12S4/c1-41(2)35(44(20-21-59(47,48)49)33-16-8-27-22-29(58-57-56-46)12-14-31(27)38(33)41)18-10-25-6-5-7-26(40(25)43)11-19-36-42(3,4)39-32-15-13-30(60(50,51)52)23-28(32)9-17-34(39)45(36)24-37(45)61(53,54)55/h8-19,22-23,37H,5-7,20-21,24H2,1-4H3,(H2-2,46,47,48,49,50,51,52,53,54,55)/p+2/b18-10+,26-11+,36-19+
• InChIKey: BGCFMFCXEGHJHK-GLBUPSBOSA-P
• XLogP: 8.50
• TPSA: 204.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.53
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid?

The IUPAC name of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid (CID 23377170) is (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid.

What is the SMILES notation for (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid?

The canonical SMILES for (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\C(C)(C)c4c(ccc5cc(S(=O)(=O)O)ccc45)[N+]34CC4S(=O)(=O)O)CCC2)=[N+](CCS(=O)(=O)O)c2ccc3cc(SOOO)ccc3c21.

What is the InChIKey of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid?

The InChIKey is BGCFMFCXEGHJHK-GLBUPSBOSA-P. The full InChI is InChI=1S/C42H41ClN2O12S4/c1-41(2)35(44(20-21-59(47,48)49)33-16-8-27-22-29(58-57-56-46)12-14-31(27)38(33)41)18-10-25-6-5-7-26(40(25)43)11-19-36-42(3,4)39-32-15-13-30(60(50,51)52)23-28(32)9-17-34(39)45(36)24-37(45)61(53,54)55/h8-19,22-23,37H,5-7,20-21,24H2,1-4H3,(H2-2,46,47,48,49,50,51,52,53,54,55)/p+2/b18-10+,26-11+,36-19+.

What are the key properties of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid?

(2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid has a molecular weight of 931.53 g/mol, XLogP of 8.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonic acid is sourced from PubChem (CID 23377170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).