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]-3-hydroxybutanoic acid

C40H52N3O15S4+ — CID 46869522

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]-3-hydroxybutanoic 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]-3-hydroxybutanoic acid (PubChem CID 46869522) has the molecular formula C40H52N3O15S4+ and a molecular weight of 943.13 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]-3-hydroxybutanoic 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]-3-hydroxybutanoic acid
• PubChem CID: 46869522
• Molecular Formula: C40H52N3O15S4+
• Molecular Weight: 943.13 g/mol
• Exact Mass: 942.23
• 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]-3-hydroxybutanoic acid
• SMILES: CC(O)C(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/C40H51N3O15S4/c1-25(44)36(38(45)46)41-37-26(11-17-34-39(2,3)30-23-28(61(53,54)55)13-15-32(30)42(34)19-7-21-59(47,48)49)9-6-10-27(37)12-18-35-40(4,5)31-24-29(62(56,57)58)14-16-33(31)43(35)20-8-22-60(50,51)52/h11-18,23-25,36,44H,6-10,19-22H2,1-5H3,(H5,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1/b26-11+,34-17-
• InChIKey: BKZLAYLVLMXEOC-OYHSROLLSA-O
• XLogP: 4.14
• TPSA: 293.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.13
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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]-3-hydroxybutanoic 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]-3-hydroxybutanoic acid (CID 46869522) 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]-3-hydroxybutanoic 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]-3-hydroxybutanoic 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]-3-hydroxybutanoic acid is CC(O)C(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]-3-hydroxybutanoic acid?

The InChIKey is BKZLAYLVLMXEOC-OYHSROLLSA-O. The full InChI is InChI=1S/C40H51N3O15S4/c1-25(44)36(38(45)46)41-37-26(11-17-34-39(2,3)30-23-28(61(53,54)55)13-15-32(30)42(34)19-7-21-59(47,48)49)9-6-10-27(37)12-18-35-40(4,5)31-24-29(62(56,57)58)14-16-33(31)43(35)20-8-22-60(50,51)52/h11-18,23-25,36,44H,6-10,19-22H2,1-5H3,(H5,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/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]-3-hydroxybutanoic 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]-3-hydroxybutanoic acid has a molecular weight of 943.13 g/mol, XLogP of 4.14, 17 rotatable bonds, 7 hydrogen bond donors, and 12 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]-3-hydroxybutanoic acid is sourced from PubChem (CID 46869522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).