3-carboxypropyl-methyl-tetradecylazanium

C19H40NO2+ — CID 145097608

IUPAC3-carboxypropyl-methyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[NH+](C)CCCC(=O)O
InChIInChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(2)18-15-16-19(21)22/h3-18H2,1-2H3,(H,21,22)/p+1
InChIKeyLPUKBUKFUHRVBC-UHFFFAOYSA-O
MW314.53 g/mol
LogP4.07
Rot. Bonds17

About 3-carboxypropyl-methyl-tetradecylazanium

3-carboxypropyl-methyl-tetradecylazanium (PubChem CID 145097608) has the molecular formula C19H40NO2+ and a molecular weight of 314.53 g/mol. Its IUPAC name is 3-carboxypropyl-methyl-tetradecylazanium.

Molecular Properties

Compound Name3-carboxypropyl-methyl-tetradecylazanium
PubChem CID145097608
Molecular FormulaC19H40NO2+
Molecular Weight314.53 g/mol
Exact Mass314.31
IUPAC Name3-carboxypropyl-methyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[NH+](C)CCCC(=O)O
InChIInChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(2)18-15-16-19(21)22/h3-18H2,1-2H3,(H,21,22)/p+1
InChIKeyLPUKBUKFUHRVBC-UHFFFAOYSA-O
XLogP4.07
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl(octyl)azanium;octadecanoic acid;bromide
CID 160849923
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
icosane;pentanoic acid
CID 159151393
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-methyl-tetradecylazanium?
The IUPAC name of 3-carboxypropyl-methyl-tetradecylazanium (CID 145097608) is 3-carboxypropyl-methyl-tetradecylazanium.
What is the SMILES notation for 3-carboxypropyl-methyl-tetradecylazanium?
The canonical SMILES for 3-carboxypropyl-methyl-tetradecylazanium is CCCCCCCCCCCCCC[NH+](C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-methyl-tetradecylazanium?
The InChIKey is LPUKBUKFUHRVBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(2)18-15-16-19(21)22/h3-18H2,1-2H3,(H,21,22)/p+1.
What are the key properties of 3-carboxypropyl-methyl-tetradecylazanium?
3-carboxypropyl-methyl-tetradecylazanium has a molecular weight of 314.53 g/mol, XLogP of 4.07, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-methyl-tetradecylazanium is sourced from PubChem (CID 145097608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).