4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid

C47H64N5O21S6+ — CID 86287853

About 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid

4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid (PubChem CID 86287853) has the molecular formula C47H64N5O21S6+ and a molecular weight of 1227.44 g/mol. Its IUPAC name is 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
• PubChem CID: 86287853
• Molecular Formula: C47H64N5O21S6+
• Molecular Weight: 1227.44 g/mol
• Exact Mass: 1226.24
• IUPAC Name: 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
• SMILES: CN(CCCC(=O)O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C1=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCS(=O)(=O)O)(C(=O)NCCS(=O)(=O)O)C1)=[N+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C47H63N5O21S6/c1-45(2)36-28-34(78(69,70)50(5)20-6-9-42(53)54)12-14-38(36)51(21-7-23-74(57,58)59)40(45)16-10-32-27-33(31-47(30-32,43(55)48-18-25-76(63,64)65)44(56)49-19-26-77(66,67)68)11-17-41-46(3,4)37-29-35(79(71,72)73)13-15-39(37)52(41)22-8-24-75(60,61)62/h10-17,27-29H,6-9,18-26,30-31H2,1-5H3,(H7-,48,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,71,72,73)/p+1
• InChIKey: DONVCIDEKCEPBR-UHFFFAOYSA-O
• XLogP: 2.23
• TPSA: 410.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

The IUPAC name of 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid (CID 86287853) is 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid.

What is the SMILES notation for 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

The canonical SMILES for 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C1=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCS(=O)(=O)O)(C(=O)NCCS(=O)(=O)O)C1)=[N+]2CCCS(=O)(=O)O.

What is the InChIKey of 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

The InChIKey is DONVCIDEKCEPBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H63N5O21S6/c1-45(2)36-28-34(78(69,70)50(5)20-6-9-42(53)54)12-14-38(36)51(21-7-23-74(57,58)59)40(45)16-10-32-27-33(31-47(30-32,43(55)48-18-25-76(63,64)65)44(56)49-19-26-77(66,67)68)11-17-41-46(3,4)37-29-35(79(71,72)73)13-15-39(37)52(41)22-8-24-75(60,61)62/h10-17,27-29H,6-9,18-26,30-31H2,1-5H3,(H7-,48,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,71,72,73)/p+1.

What are the key properties of 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid has a molecular weight of 1227.44 g/mol, XLogP of 2.23, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 86287853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).