9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid

C36H45N2O14S4+ — CID 91051718

About 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid

9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid (PubChem CID 91051718) has the molecular formula C36H45N2O14S4+ and a molecular weight of 858.02 g/mol. Its IUPAC name is 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid.

Molecular Properties

• Compound Name: 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid
• PubChem CID: 91051718
• Molecular Formula: C36H45N2O14S4+
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.17
• IUPAC Name: 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid
• SMILES: CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCCC(=O)O)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C36H44N2O14S4/c1-35(2)28-23-26(55(47,48)49)15-17-30(28)37(19-21-53(41,42)43)32(35)12-7-10-25(9-5-6-14-34(39)40)11-8-13-33-36(3,4)29-24-27(56(50,51)52)16-18-31(29)38(33)20-22-54(44,45)46/h7-8,10-13,15-18,23-24H,5-6,9,14,19-22H2,1-4H3,(H4-,39,40,41,42,43,44,45,46,47,48,49,50,51,52)/p+1
• InChIKey: FPBXQTVVZHZAGB-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 261.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	858.02
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid?

The IUPAC name of 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid (CID 91051718) is 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid.

What is the SMILES notation for 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid?

The canonical SMILES for 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid is CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCCC(=O)O)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid?

The InChIKey is FPBXQTVVZHZAGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H44N2O14S4/c1-35(2)28-23-26(55(47,48)49)15-17-30(28)37(19-21-53(41,42)43)32(35)12-7-10-25(9-5-6-14-34(39)40)11-8-13-33-36(3,4)29-24-27(56(50,51)52)16-18-31(29)38(33)20-22-54(44,45)46/h7-8,10-13,15-18,23-24H,5-6,9,14,19-22H2,1-4H3,(H4-,39,40,41,42,43,44,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid?

9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid has a molecular weight of 858.02 g/mol, XLogP of 4.70, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid is sourced from PubChem (CID 91051718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).