6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid

C34H44N2O8PS+ — CID 101449545

About 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid

6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid (PubChem CID 101449545) has the molecular formula C34H44N2O8PS+ and a molecular weight of 671.77 g/mol. Its IUPAC name is 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
• PubChem CID: 101449545
• Molecular Formula: C34H44N2O8PS+
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.26
• IUPAC Name: 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
• SMILES: CC1(C)C(=C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCCC(=O)O)c2ccc(P(=O)(O)O)cc21
• InChI: InChI=1S/C34H43N2O8PS/c1-33(2)26-14-7-8-15-28(26)35(22-12-13-23-46(42,43)44)30(33)16-9-10-17-31-34(3,4)27-24-25(45(39,40)41)19-20-29(27)36(31)21-11-5-6-18-32(37)38/h7-10,14-16,19-20,24H,5-6,11-13,18,21-23H2,1-4H3,(H3-,37,38,39,40,41,42,43,44)/p+1/b16-9+
• InChIKey: SGXHZUQXMHYKMM-CXUHLZMHSA-O
• XLogP: 5.57
• TPSA: 155.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid (CID 101449545) is 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid is CC1(C)C(=C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCCC(=O)O)c2ccc(P(=O)(O)O)cc21.

What is the InChIKey of 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?

The InChIKey is SGXHZUQXMHYKMM-CXUHLZMHSA-O. The full InChI is InChI=1S/C34H43N2O8PS/c1-33(2)26-14-7-8-15-28(26)35(22-12-13-23-46(42,43)44)30(33)16-9-10-17-31-34(3,4)27-24-25(45(39,40)41)19-20-29(27)36(31)21-11-5-6-18-32(37)38/h7-10,14-16,19-20,24H,5-6,11-13,18,21-23H2,1-4H3,(H3-,37,38,39,40,41,42,43,44)/p+1/b16-9+.

What are the key properties of 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?

6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid has a molecular weight of 671.77 g/mol, XLogP of 5.57, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid is sourced from PubChem (CID 101449545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).