2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid

C39H50N3O14S4+ — CID 46869317

About 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid

2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid (PubChem CID 46869317) has the molecular formula C39H50N3O14S4+ and a molecular weight of 913.10 g/mol. Its IUPAC name is 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid
• PubChem CID: 46869317
• Molecular Formula: C39H50N3O14S4+
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.22
• IUPAC Name: 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid
• SMILES: CC(NC1=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCC/C1=C\C=C1/N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C(=O)O
• InChI: InChI=1S/C39H49N3O14S4/c1-25(37(43)44)40-36-26(11-17-34-38(2,3)30-23-28(59(51,52)53)13-15-32(30)41(34)19-7-21-57(45,46)47)9-6-10-27(36)12-18-35-39(4,5)31-24-29(60(54,55)56)14-16-33(31)42(35)20-8-22-58(48,49)50/h11-18,23-25H,6-10,19-22H2,1-5H3,(H5,43,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1/b26-11+,34-17-
• InChIKey: FEUYRMYXYBNIQV-OYHSROLLSA-O
• XLogP: 4.78
• TPSA: 273.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.10
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid?

The IUPAC name of 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid (CID 46869317) is 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid.

What is the SMILES notation for 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid?

The canonical SMILES for 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid is CC(NC1=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCC/C1=C\C=C1/N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C(=O)O.

What is the InChIKey of 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid?

The InChIKey is FEUYRMYXYBNIQV-OYHSROLLSA-O. The full InChI is InChI=1S/C39H49N3O14S4/c1-25(37(43)44)40-36-26(11-17-34-38(2,3)30-23-28(59(51,52)53)13-15-32(30)41(34)19-7-21-57(45,46)47)9-6-10-27(36)12-18-35-39(4,5)31-24-29(60(54,55)56)14-16-33(31)42(35)20-8-22-58(48,49)50/h11-18,23-25H,6-10,19-22H2,1-5H3,(H5,43,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1/b26-11+,34-17-.

What are the key properties of 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid?

2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid has a molecular weight of 913.10 g/mol, XLogP of 4.78, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid is sourced from PubChem (CID 46869317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).