7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid

C43H58N3O15S4+ — CID 170338717

About 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid

7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid (PubChem CID 170338717) has the molecular formula C43H58N3O15S4+ and a molecular weight of 985.21 g/mol. Its IUPAC name is 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid.

Molecular Properties

• Compound Name: 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid
• PubChem CID: 170338717
• Molecular Formula: C43H58N3O15S4+
• Molecular Weight: 985.21 g/mol
• Exact Mass: 984.27
• IUPAC Name: 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid
• SMILES: CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(=O)NCCCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C43H57N3O15S4/c1-42(2)34-29-32(64(56,57)58)20-22-36(34)45(25-9-11-27-62(50,51)52)38(42)17-13-15-31(41(49)44-24-8-6-5-7-19-40(47)48)16-14-18-39-43(3,4)35-30-33(65(59,60)61)21-23-37(35)46(39)26-10-12-28-63(53,54)55/h13-18,20-23,29-30H,5-12,19,24-28H2,1-4H3,(H5-,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: CZLHDVWVLWVGCN-UHFFFAOYSA-O
• XLogP: 5.76
• TPSA: 290.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.21
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid?

The IUPAC name of 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid (CID 170338717) is 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid.

What is the SMILES notation for 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid?

The canonical SMILES for 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid is CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(=O)NCCCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid?

The InChIKey is CZLHDVWVLWVGCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H57N3O15S4/c1-42(2)34-29-32(64(56,57)58)20-22-36(34)45(25-9-11-27-62(50,51)52)38(42)17-13-15-31(41(49)44-24-8-6-5-7-19-40(47)48)16-14-18-39-43(3,4)35-30-33(65(59,60)61)21-23-37(35)46(39)26-10-12-28-63(53,54)55/h13-18,20-23,29-30H,5-12,19,24-28H2,1-4H3,(H5-,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid?

7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid has a molecular weight of 985.21 g/mol, XLogP of 5.76, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid is sourced from PubChem (CID 170338717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).