3-aminoheptadecylphosphonic acid

C17H38NO3P — CID 10125861

IUPAC3-aminoheptadecylphosphonic acid
SMILESCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIInChI=1S/C17H38NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(18)15-16-22(19,20)21/h17H,2-16,18H2,1H3,(H2,19,20,21)
InChIKeyXPZPTGRFTGBSAI-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.97
Rot. Bonds16

About 3-aminoheptadecylphosphonic acid

3-aminoheptadecylphosphonic acid (PubChem CID 10125861) has the molecular formula C17H38NO3P and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-aminoheptadecylphosphonic acid.

Molecular Properties

Compound Name3-aminoheptadecylphosphonic acid
PubChem CID10125861
Molecular FormulaC17H38NO3P
Molecular Weight335.47 g/mol
Exact Mass335.26
IUPAC Name3-aminoheptadecylphosphonic acid
SMILESCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIInChI=1S/C17H38NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(18)15-16-22(19,20)21/h17H,2-16,18H2,1H3,(H2,19,20,21)
InChIKeyXPZPTGRFTGBSAI-UHFFFAOYSA-N
XLogP4.97
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
hexylphosphonic acid;octylphosphonic acid
CID 155346901
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
pentacosan-13-amine;sulfuric acid
CID 135341364
acetic acid;heptatriacontan-19-amine
CID 173373447
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
4-aminoicosanoic acid
CID 57269724

Frequently Asked Questions

What is the IUPAC name of 3-aminoheptadecylphosphonic acid?
The IUPAC name of 3-aminoheptadecylphosphonic acid (CID 10125861) is 3-aminoheptadecylphosphonic acid.
What is the SMILES notation for 3-aminoheptadecylphosphonic acid?
The canonical SMILES for 3-aminoheptadecylphosphonic acid is CCCCCCCCCCCCCCC(N)CCP(=O)(O)O.
What is the InChIKey of 3-aminoheptadecylphosphonic acid?
The InChIKey is XPZPTGRFTGBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(18)15-16-22(19,20)21/h17H,2-16,18H2,1H3,(H2,19,20,21).
What are the key properties of 3-aminoheptadecylphosphonic acid?
3-aminoheptadecylphosphonic acid has a molecular weight of 335.47 g/mol, XLogP of 4.97, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoheptadecylphosphonic acid is sourced from PubChem (CID 10125861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).