[(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide

C38H42BrO2P — CID 21318249

About [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide

[(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide (PubChem CID 21318249) has the molecular formula C38H42BrO2P and a molecular weight of 641.63 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
• PubChem CID: 21318249
• Molecular Formula: C38H42BrO2P
• Molecular Weight: 641.63 g/mol
• Exact Mass: 640.21
• IUPAC Name: [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CC(O)C1.[Br-]
• InChI: InChI=1S/C38H42O2P.BrH/c1-29(24-25-36-31(3)27-32(39)28-38(36,4)5)16-15-17-30(2)26-37(40)41(33-18-9-6-10-19-33,34-20-11-7-12-21-34)35-22-13-8-14-23-35;/h6-26,32,39H,27-28H2,1-5H3;1H/q+1;/p-1/b17-15+,25-24+,29-16+,30-26+
• InChIKey: SRZREJQPYTUHHY-XQVGBRHHSA-M
• XLogP: 5.01
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?

The IUPAC name of [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide (CID 21318249) is [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide.

What is the SMILES notation for [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?

The canonical SMILES for [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CC(O)C1.[Br-].

What is the InChIKey of [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?

The InChIKey is SRZREJQPYTUHHY-XQVGBRHHSA-M. The full InChI is InChI=1S/C38H42O2P.BrH/c1-29(24-25-36-31(3)27-32(39)28-38(36,4)5)16-15-17-30(2)26-37(40)41(33-18-9-6-10-19-33,34-20-11-7-12-21-34)35-22-13-8-14-23-35;/h6-26,32,39H,27-28H2,1-5H3;1H/q+1;/p-1/b17-15+,25-24+,29-16+,30-26+;.

What are the key properties of [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?

[(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide has a molecular weight of 641.63 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide is sourced from PubChem (CID 21318249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).