azane;benzyl hexadecyl hydrogen phosphate

C23H44NO4P — CID 174524131

IUPACazane;benzyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCc1ccccc1.N
InChIInChI=1S/C23H41O4P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-28(24,25)27-22-23-19-16-15-17-20-23;/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,24,25);1H3
InChIKeyJLBRRHGNWWCYGS-UHFFFAOYSA-N
MW429.58 g/mol
LogP7.96
Rot. Bonds19

About azane;benzyl hexadecyl hydrogen phosphate

azane;benzyl hexadecyl hydrogen phosphate (PubChem CID 174524131) has the molecular formula C23H44NO4P and a molecular weight of 429.58 g/mol. Its IUPAC name is azane;benzyl hexadecyl hydrogen phosphate.

Molecular Properties

Compound Nameazane;benzyl hexadecyl hydrogen phosphate
PubChem CID174524131
Molecular FormulaC23H44NO4P
Molecular Weight429.58 g/mol
Exact Mass429.30
IUPAC Nameazane;benzyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCc1ccccc1.N
InChIInChI=1S/C23H41O4P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-28(24,25)27-22-23-19-16-15-17-20-23;/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,24,25);1H3
InChIKeyJLBRRHGNWWCYGS-UHFFFAOYSA-N
XLogP7.96
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl butyl hydrogen phosphate;phthalic acid
CID 174844496
benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
N-benzylhydroxylamine;dioctyl hydrogen phosphate
CID 159438550
benzyl(octoxy)phosphinic acid
CID 57273466
benzyl hexadecyl methyl phosphate
CID 57042032
hexyl phenyl hydrogen phosphate
CID 66863526
dibenzyl hydrogen phosphate;silver
CID 85301331
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594

Frequently Asked Questions

What is the IUPAC name of azane;benzyl hexadecyl hydrogen phosphate?
The IUPAC name of azane;benzyl hexadecyl hydrogen phosphate (CID 174524131) is azane;benzyl hexadecyl hydrogen phosphate.
What is the SMILES notation for azane;benzyl hexadecyl hydrogen phosphate?
The canonical SMILES for azane;benzyl hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)OCc1ccccc1.N.
What is the InChIKey of azane;benzyl hexadecyl hydrogen phosphate?
The InChIKey is JLBRRHGNWWCYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O4P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-28(24,25)27-22-23-19-16-15-17-20-23;/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,24,25);1H3.
What are the key properties of azane;benzyl hexadecyl hydrogen phosphate?
azane;benzyl hexadecyl hydrogen phosphate has a molecular weight of 429.58 g/mol, XLogP of 7.96, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl hexadecyl hydrogen phosphate is sourced from PubChem (CID 174524131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).