2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C40H52N3O12S3+ — CID 58566988

About 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 58566988) has the molecular formula C40H52N3O12S3+ and a molecular weight of 863.07 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 58566988
• Molecular Formula: C40H52N3O12S3+
• Molecular Weight: 863.07 g/mol
• Exact Mass: 862.27
• IUPAC Name: 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C/C=C1\CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C1NC(CO)OC=O)N2CCCS(=O)(=O)O
• InChI: InChI=1S/C40H51N3O12S3/c1-27-11-15-33-31(23-27)39(2,3)35(42(33)19-7-21-56(46,47)48)17-12-28-9-6-10-29(38(28)41-37(25-44)55-26-45)13-18-36-40(4,5)32-24-30(58(52,53)54)14-16-34(32)43(36)20-8-22-57(49,50)51/h11-18,23-24,26,37,44H,6-10,19-22,25H2,1-5H3,(H3,46,47,48,49,50,51,52,53,54)/p+1/b28-12+,35-17-
• InChIKey: HUQVIKASSSMAPX-CMFOMGSUSA-O
• XLogP: 4.86
• TPSA: 227.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.07
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 58566988) is 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is Cc1ccc2c(c1)C(C)(C)/C(=C/C=C1\CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C1NC(CO)OC=O)N2CCCS(=O)(=O)O.

What is the InChIKey of 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is HUQVIKASSSMAPX-CMFOMGSUSA-O. The full InChI is InChI=1S/C40H51N3O12S3/c1-27-11-15-33-31(23-27)39(2,3)35(42(33)19-7-21-56(46,47)48)17-12-28-9-6-10-29(38(28)41-37(25-44)55-26-45)13-18-36-40(4,5)32-24-30(58(52,53)54)14-16-34(32)43(36)20-8-22-57(49,50)51/h11-18,23-24,26,37,44H,6-10,19-22,25H2,1-5H3,(H3,46,47,48,49,50,51,52,53,54)/p+1/b28-12+,35-17-.

What are the key properties of 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 863.07 g/mol, XLogP of 4.86, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 58566988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).