trimethyl(2-phosphonotetradecyl)azanium

C17H39NO3P+ — CID 175292077

IUPACtrimethyl(2-phosphonotetradecyl)azanium
SMILESCCCCCCCCCCCCC(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C17H38NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-17(22(19,20)21)16-18(2,3)4/h17H,5-16H2,1-4H3,(H-,19,20,21)/p+1
InChIKeyKLUQEDPJWZQGOZ-UHFFFAOYSA-O
MW336.48 g/mol
LogP4.55
Rot. Bonds14

About trimethyl(2-phosphonotetradecyl)azanium

trimethyl(2-phosphonotetradecyl)azanium (PubChem CID 175292077) has the molecular formula C17H39NO3P+ and a molecular weight of 336.48 g/mol. Its IUPAC name is trimethyl(2-phosphonotetradecyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-phosphonotetradecyl)azanium
PubChem CID175292077
Molecular FormulaC17H39NO3P+
Molecular Weight336.48 g/mol
Exact Mass336.27
IUPAC Nametrimethyl(2-phosphonotetradecyl)azanium
SMILESCCCCCCCCCCCCC(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C17H38NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-17(22(19,20)21)16-18(2,3)4/h17H,5-16H2,1-4H3,(H-,19,20,21)/p+1
InChIKeyKLUQEDPJWZQGOZ-UHFFFAOYSA-O
XLogP4.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
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'}

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Related Compounds

hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
nonan-3-ylphosphonic acid
CID 151472369
1-phosphonododecan-2-ylphosphonic acid
CID 21074359
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid
CID 174495671
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333

Frequently Asked Questions

What is the IUPAC name of trimethyl(2-phosphonotetradecyl)azanium?
The IUPAC name of trimethyl(2-phosphonotetradecyl)azanium (CID 175292077) is trimethyl(2-phosphonotetradecyl)azanium.
What is the SMILES notation for trimethyl(2-phosphonotetradecyl)azanium?
The canonical SMILES for trimethyl(2-phosphonotetradecyl)azanium is CCCCCCCCCCCCC(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of trimethyl(2-phosphonotetradecyl)azanium?
The InChIKey is KLUQEDPJWZQGOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-17(22(19,20)21)16-18(2,3)4/h17H,5-16H2,1-4H3,(H-,19,20,21)/p+1.
What are the key properties of trimethyl(2-phosphonotetradecyl)azanium?
trimethyl(2-phosphonotetradecyl)azanium has a molecular weight of 336.48 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-phosphonotetradecyl)azanium is sourced from PubChem (CID 175292077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).