(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate

C41H41ClN2O3S — CID 58321355

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate (PubChem CID 58321355) has the molecular formula C41H41ClN2O3S and a molecular weight of 677.31 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate
• PubChem CID: 58321355
• Molecular Formula: C41H41ClN2O3S
• Molecular Weight: 677.31 g/mol
• Exact Mass: 676.25
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate
• SMILES: Cc1ccc2c3c(ccc2c1)[N+](C)=C(/C=C/C1=C(Cl)/C(=C/C=C2/N(C)c4ccc5cc(S(=O)(=O)[O-])ccc5c4C2(C)C)CCC1)C3(C)C
• InChI: InChI=1S/C41H41ClN2O3S/c1-25-11-17-31-28(23-25)12-19-33-37(31)40(2,3)35(43(33)6)21-14-26-9-8-10-27(39(26)42)15-22-36-41(4,5)38-32-18-16-30(48(45,46)47)24-29(32)13-20-34(38)44(36)7/h11-24H,8-10H2,1-7H3
• InChIKey: ZJGGCOYBLQARBD-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.31
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate (CID 58321355) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate is Cc1ccc2c3c(ccc2c1)[N+](C)=C(/C=C/C1=C(Cl)/C(=C/C=C2/N(C)c4ccc5cc(S(=O)(=O)[O-])ccc5c4C2(C)C)CCC1)C3(C)C.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

The InChIKey is ZJGGCOYBLQARBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN2O3S/c1-25-11-17-31-28(23-25)12-19-33-37(31)40(2,3)35(43(33)6)21-14-26-9-8-10-27(39(26)42)15-22-36-41(4,5)38-32-18-16-30(48(45,46)47)24-29(32)13-20-34(38)44(36)7/h11-24H,8-10H2,1-7H3.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate has a molecular weight of 677.31 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate is sourced from PubChem (CID 58321355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).