2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium

C27H37NO4P+ — CID 102414878

IUPAC2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCc1ccc(/C=C/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H36NO4P/c1-28(2,3)22-24-32-33(29,30)31-23-12-11-17-27-20-18-26(19-21-27)16-8-5-4-7-13-25-14-9-6-10-15-25/h4-10,13-16,18-21H,11-12,17,22-24H2,1-3H3/p+1/b5-4+,13-7+,16-8+
InChIKeyVSZJFCHCPKTBNH-JDXZUNJUSA-O
MW470.57 g/mol
LogP6.13
Rot. Bonds14

About 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 102414878) has the molecular formula C27H37NO4P+ and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID102414878
Molecular FormulaC27H37NO4P+
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCc1ccc(/C=C/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H36NO4P/c1-28(2,3)22-24-32-33(29,30)31-23-12-11-17-27-20-18-26(19-21-27)16-8-5-4-7-13-25-14-9-6-10-15-25/h4-10,13-16,18-21H,11-12,17,22-24H2,1-3H3/p+1/b5-4+,13-7+,16-8+
InChIKeyVSZJFCHCPKTBNH-JDXZUNJUSA-O
XLogP6.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium (CID 102414878) is 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCc1ccc(/C=C/C=C/C=C/c2ccccc2)cc1.
What is the InChIKey of 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VSZJFCHCPKTBNH-JDXZUNJUSA-O. The full InChI is InChI=1S/C27H36NO4P/c1-28(2,3)22-24-32-33(29,30)31-23-12-11-17-27-20-18-26(19-21-27)16-8-5-4-7-13-25-14-9-6-10-15-25/h4-10,13-16,18-21H,11-12,17,22-24H2,1-3H3/p+1/b5-4+,13-7+,16-8+.
What are the key properties of 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 470.57 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102414878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).