N,N-dimethyloctadecan-1-amine;dodecanoic acid

C32H67NO2 — CID 57346625

IUPACN,N-dimethyloctadecan-1-amine;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C20H43N.C12H24O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-20H2,1-3H3;2-11H2,1H3,(H,13,14)
InChIKeyIDQWJGMGKDWQLQ-UHFFFAOYSA-N
MW497.89 g/mol
LogP10.80
Rot. Bonds27

About N,N-dimethyloctadecan-1-amine;dodecanoic acid

N,N-dimethyloctadecan-1-amine;dodecanoic acid (PubChem CID 57346625) has the molecular formula C32H67NO2 and a molecular weight of 497.89 g/mol. Its IUPAC name is N,N-dimethyloctadecan-1-amine;dodecanoic acid.

Molecular Properties

Compound NameN,N-dimethyloctadecan-1-amine;dodecanoic acid
PubChem CID57346625
Molecular FormulaC32H67NO2
Molecular Weight497.89 g/mol
Exact Mass497.52
IUPAC NameN,N-dimethyloctadecan-1-amine;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C20H43N.C12H24O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-20H2,1-3H3;2-11H2,1H3,(H,13,14)
InChIKeyIDQWJGMGKDWQLQ-UHFFFAOYSA-N
XLogP10.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.89
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyloctadecan-1-amine;dodecanoic acid?
The IUPAC name of N,N-dimethyloctadecan-1-amine;dodecanoic acid (CID 57346625) is N,N-dimethyloctadecan-1-amine;dodecanoic acid.
What is the SMILES notation for N,N-dimethyloctadecan-1-amine;dodecanoic acid?
The canonical SMILES for N,N-dimethyloctadecan-1-amine;dodecanoic acid is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)C.
What is the InChIKey of N,N-dimethyloctadecan-1-amine;dodecanoic acid?
The InChIKey is IDQWJGMGKDWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C12H24O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-20H2,1-3H3;2-11H2,1H3,(H,13,14).
What are the key properties of N,N-dimethyloctadecan-1-amine;dodecanoic acid?
N,N-dimethyloctadecan-1-amine;dodecanoic acid has a molecular weight of 497.89 g/mol, XLogP of 10.80, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyloctadecan-1-amine;dodecanoic acid is sourced from PubChem (CID 57346625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).