(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

C50H49N2O6S3+ — CID 177474543

About (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 177474543) has the molecular formula C50H49N2O6S3+ and a molecular weight of 870.15 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 177474543
• Molecular Formula: C50H49N2O6S3+
• Molecular Weight: 870.15 g/mol
• Exact Mass: 869.27
• IUPAC Name: (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C50H48N2O6S3/c1-49(2)42-31-40(60(53,54)55)25-27-44(42)51(33-35-15-8-5-9-16-35)46(49)29-23-37-19-14-20-38(48(37)59-39-21-12-7-13-22-39)24-30-47-50(3,4)43-32-41(61(56,57)58)26-28-45(43)52(47)34-36-17-10-6-11-18-36/h5-13,15-18,21-32H,14,19-20,33-34H2,1-4H3,(H-,53,54,55,56,57,58)/p+1
• InChIKey: OUYASWCVYIWARR-UHFFFAOYSA-O
• XLogP: 11.35
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.15
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (CID 177474543) is (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is OUYASWCVYIWARR-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H48N2O6S3/c1-49(2)42-31-40(60(53,54)55)25-27-44(42)51(33-35-15-8-5-9-16-35)46(49)29-23-37-19-14-20-38(48(37)59-39-21-12-7-13-22-39)24-30-47-50(3,4)43-32-41(61(56,57)58)26-28-45(43)52(47)34-36-17-10-6-11-18-36/h5-13,15-18,21-32H,14,19-20,33-34H2,1-4H3,(H-,53,54,55,56,57,58)/p+1.

What are the key properties of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 870.15 g/mol, XLogP of 11.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 177474543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).