[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium

C22H47N2O2+ — CID 151152217

IUPAC[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(CCCNCCC)C(=O)O
InChIInChI=1S/C22H46N2O2/c1-5-7-8-9-10-11-12-13-14-15-20-24(3,4)21(22(25)26)17-16-19-23-18-6-2/h21,23H,5-20H2,1-4H3/p+1
InChIKeyMYLNCGKYPHSCEV-UHFFFAOYSA-O
MW371.63 g/mol
LogP5.22
Rot. Bonds19

About [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium

[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium (PubChem CID 151152217) has the molecular formula C22H47N2O2+ and a molecular weight of 371.63 g/mol. Its IUPAC name is [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium.

Molecular Properties

Compound Name[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium
PubChem CID151152217
Molecular FormulaC22H47N2O2+
Molecular Weight371.63 g/mol
Exact Mass371.36
IUPAC Name[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(CCCNCCC)C(=O)O
InChIInChI=1S/C22H46N2O2/c1-5-7-8-9-10-11-12-13-14-15-20-24(3,4)21(22(25)26)17-16-19-23-18-6-2/h21,23H,5-20H2,1-4H3/p+1
InChIKeyMYLNCGKYPHSCEV-UHFFFAOYSA-O
XLogP5.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
CID 71613992
1-hydroxy-N,N-dimethyl-1-oxododecan-2-amine oxide
CID 141398915
tributyl(1-carboxydodecyl)azanium
CID 87850876
carbonic acid;N-hexylhexan-1-amine
CID 174995198
1-carboxyoctadecyl(triethyl)azanium
CID 87851358
N-propylhexadecan-1-amine
CID 18792182
[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide
CID 88775089
2-butyl-6-(pentylamino)hexanoic acid
CID 91087810
6-(heptylamino)-2-methyl-3-nitrosohexanoic acid
CID 174260523
dodecyl-[3-[3-[dodecyl(dimethyl)azaniumyl]propylamino]propyl]-dimethylazanium
CID 102401794
N-(4-methylpentyl)tetradecan-1-amine
CID 143841581

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium?
The IUPAC name of [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium (CID 151152217) is [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium.
What is the SMILES notation for [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium?
The canonical SMILES for [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)C(CCCNCCC)C(=O)O.
What is the InChIKey of [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium?
The InChIKey is MYLNCGKYPHSCEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H46N2O2/c1-5-7-8-9-10-11-12-13-14-15-20-24(3,4)21(22(25)26)17-16-19-23-18-6-2/h21,23H,5-20H2,1-4H3/p+1.
What are the key properties of [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium?
[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium has a molecular weight of 371.63 g/mol, XLogP of 5.22, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium is sourced from PubChem (CID 151152217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).