icosan-1-amine;octadecanoic acid

C38H79NO2 — CID 174740583

IUPACicosan-1-amine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C20H43N.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-21H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyDGFRNMQCLWDNDA-UHFFFAOYSA-N
MW582.06 g/mol
LogP13.32
Rot. Bonds34

About icosan-1-amine;octadecanoic acid

icosan-1-amine;octadecanoic acid (PubChem CID 174740583) has the molecular formula C38H79NO2 and a molecular weight of 582.06 g/mol. Its IUPAC name is icosan-1-amine;octadecanoic acid.

Molecular Properties

Compound Nameicosan-1-amine;octadecanoic acid
PubChem CID174740583
Molecular FormulaC38H79NO2
Molecular Weight582.06 g/mol
Exact Mass581.61
IUPAC Nameicosan-1-amine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C20H43N.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-21H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyDGFRNMQCLWDNDA-UHFFFAOYSA-N
XLogP13.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 513.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;pentan-1-amine
CID 161401164
decan-1-amine;dodecanoic acid
CID 173305256
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940
pentan-1-amine;tetradecanoic acid
CID 174809000
5-aminopentan-1-ol;octanoic acid
CID 21259313
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
11-aminoundecanoic acid;ethane
CID 144914161

Frequently Asked Questions

What is the IUPAC name of icosan-1-amine;octadecanoic acid?
The IUPAC name of icosan-1-amine;octadecanoic acid (CID 174740583) is icosan-1-amine;octadecanoic acid.
What is the SMILES notation for icosan-1-amine;octadecanoic acid?
The canonical SMILES for icosan-1-amine;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCN.
What is the InChIKey of icosan-1-amine;octadecanoic acid?
The InChIKey is DGFRNMQCLWDNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-21H2,1H3;2-17H2,1H3,(H,19,20).
What are the key properties of icosan-1-amine;octadecanoic acid?
icosan-1-amine;octadecanoic acid has a molecular weight of 582.06 g/mol, XLogP of 13.32, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-1-amine;octadecanoic acid is sourced from PubChem (CID 174740583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).