3-carboxypropyl-dodecyl-dimethylazanium

C18H38NO2+ — CID 11536738

IUPAC3-carboxypropyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3/p+1
InChIKeyZFVNBVQBIZJUEY-UHFFFAOYSA-O
MW300.51 g/mol
LogP4.85
Rot. Bonds15

About 3-carboxypropyl-dodecyl-dimethylazanium

3-carboxypropyl-dodecyl-dimethylazanium (PubChem CID 11536738) has the molecular formula C18H38NO2+ and a molecular weight of 300.51 g/mol. Its IUPAC name is 3-carboxypropyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name3-carboxypropyl-dodecyl-dimethylazanium
PubChem CID11536738
Molecular FormulaC18H38NO2+
Molecular Weight300.51 g/mol
Exact Mass300.29
IUPAC Name3-carboxypropyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3/p+1
InChIKeyZFVNBVQBIZJUEY-UHFFFAOYSA-O
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carboxyethyl)-N-dodecyl-beta-alanine
CID 19295
N-Dodecyl-N,N-(dimethylammonio)butyrate
CID 11536737
3,3'-(Octadecylazanediyl) dipropionic acid
CID 13848435
Butanoic acid, 4-(dioctadecylamino)-4-oxo-
CID 10168030
N-(4-Methoxy-4-oxobutyl)-N,N-dimethyl-1-octanaminium iodide
CID 18528754
N-(4-Methoxy-4-oxobutyl)-N,N-dimethyl-1-dodecanaminium iodide
CID 18528759
4-(Didodecylamino)-4-oxobutanoic acid
CID 19855169
4-(Dihexadecylamino)-4-oxobutanoic acid
CID 71374388
3-carboxypropyl-N-dodecyl-N,N-dimethylammonium chloride
CID 87494076
N-Lauryl-N-myristyl-beta-alanine
CID 62512
Dimethylmyristylammoniumbutyrate
CID 11674806
4-[3-Carboxypropyl(dodecyl)amino]butanoic acid
CID 23556543

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dodecyl-dimethylazanium?
The IUPAC name of 3-carboxypropyl-dodecyl-dimethylazanium (CID 11536738) is 3-carboxypropyl-dodecyl-dimethylazanium.
What is the SMILES notation for 3-carboxypropyl-dodecyl-dimethylazanium?
The canonical SMILES for 3-carboxypropyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dodecyl-dimethylazanium?
The InChIKey is ZFVNBVQBIZJUEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3/p+1.
What are the key properties of 3-carboxypropyl-dodecyl-dimethylazanium?
3-carboxypropyl-dodecyl-dimethylazanium has a molecular weight of 300.51 g/mol, XLogP of 4.85, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dodecyl-dimethylazanium is sourced from PubChem (CID 11536738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).