6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one

C32H40N2OP+ — CID 144904999

About 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one

6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one (PubChem CID 144904999) has the molecular formula C32H40N2OP+ and a molecular weight of 499.66 g/mol. Its IUPAC name is 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one.

Molecular Properties

• Compound Name: 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
• PubChem CID: 144904999
• Molecular Formula: C32H40N2OP+
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.29
• IUPAC Name: 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)P)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C32H40N2OP/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36/h6,8-9,11-14,16-21H,7,10,15,22-23,36H2,1-5H3/q+1
• InChIKey: WKYRCPVIKDEWOO-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 23.32 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one?

The IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one (CID 144904999) is 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one.

What is the SMILES notation for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one?

The canonical SMILES for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)P)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one?

The InChIKey is WKYRCPVIKDEWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2OP/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36/h6,8-9,11-14,16-21H,7,10,15,22-23,36H2,1-5H3/q+1.

What are the key properties of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one?

6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one has a molecular weight of 499.66 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one is sourced from PubChem (CID 144904999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).