[2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide

C37H78NOP — CID 87088329

IUPAC[2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide
SMILESCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=1S/C37H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39,36(40)38(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,39-40H,6-35H2,1-5H3
InChIKeyBPEOKYJPLBYRNA-UHFFFAOYSA-N
MW584.01 g/mol
LogP12.64
Rot. Bonds32

About [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide

[2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide (PubChem CID 87088329) has the molecular formula C37H78NOP and a molecular weight of 584.01 g/mol. Its IUPAC name is [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide.

Molecular Properties

Compound Name[2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide
PubChem CID87088329
Molecular FormulaC37H78NOP
Molecular Weight584.01 g/mol
Exact Mass583.58
IUPAC Name[2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide
SMILESCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=1S/C37H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39,36(40)38(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,39-40H,6-35H2,1-5H3
InChIKeyBPEOKYJPLBYRNA-UHFFFAOYSA-N
XLogP12.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.01
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide
CID 87330817
3-decyltridecane-2,3-diol
CID 175905550
3-ethyl-2-methylnonan-3-ol
CID 65146597
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
8-pentylhexadecane-8,9-diol
CID 141007443
10-butyl-9-octyloctadecan-9-ol
CID 91405283
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium
CID 140592483
9-butyl-10-methyloctadecan-9-ol
CID 173066845
tritriacontane-15,15,16,16-tetrol
CID 19863089
docosane-10,10-diol
CID 20528880
triacontane-1,1,1-triol
CID 87376487

Frequently Asked Questions

What is the IUPAC name of [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide?
The IUPAC name of [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide (CID 87088329) is [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide.
What is the SMILES notation for [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide?
The canonical SMILES for [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide is CCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCC)C([PH-])[N+](C)(C)C.
What is the InChIKey of [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide?
The InChIKey is BPEOKYJPLBYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39,36(40)38(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,39-40H,6-35H2,1-5H3.
What are the key properties of [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide?
[2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide has a molecular weight of 584.01 g/mol, XLogP of 12.64, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide is sourced from PubChem (CID 87088329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).