4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

C39H50N2O13S4 — CID 140801679

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (PubChem CID 140801679) has the molecular formula C39H50N2O13S4 and a molecular weight of 883.10 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
• PubChem CID: 140801679
• Molecular Formula: C39H50N2O13S4
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.22
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
• SMILES: COC1=C(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCC/C1=C\C=C1\N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc2C1(C)C
• InChI: InChI=1S/C39H50N2O13S4/c1-38(2)31-25-29(57(48,49)50)15-17-33(31)40(21-6-8-23-55(42,43)44)35(38)19-13-27-11-10-12-28(37(27)54-5)14-20-36-39(3,4)32-26-30(58(51,52)53)16-18-34(32)41(36)22-7-9-24-56(45,46)47/h13-20,25-26H,6-12,21-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53)
• InChIKey: DIOGWIMCFRYAHW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 235.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.10
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (CID 140801679) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is COC1=C(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCC/C1=C\C=C1\N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc2C1(C)C.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The InChIKey is DIOGWIMCFRYAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O13S4/c1-38(2)31-25-29(57(48,49)50)15-17-33(31)40(21-6-8-23-55(42,43)44)35(38)19-13-27-11-10-12-28(37(27)54-5)14-20-36-39(3,4)32-26-30(58(51,52)53)16-18-34(32)41(36)22-7-9-24-56(45,46)47/h13-20,25-26H,6-12,21-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53).

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate has a molecular weight of 883.10 g/mol, XLogP of 5.80, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 140801679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).