acetic acid;N,N-didodecyldodecan-1-amine

C38H79NO2 — CID 173289762

IUPACacetic acid;N,N-didodecyldodecan-1-amine
SMILESCC(=O)O.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H75N.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-2(3)4/h4-36H2,1-3H3;1H3,(H,3,4)
InChIKeyAPKIJWRUNJDLDR-UHFFFAOYSA-N
MW582.06 g/mol
LogP13.14
Rot. Bonds33

About acetic acid;N,N-didodecyldodecan-1-amine

acetic acid;N,N-didodecyldodecan-1-amine (PubChem CID 173289762) has the molecular formula C38H79NO2 and a molecular weight of 582.06 g/mol. Its IUPAC name is acetic acid;N,N-didodecyldodecan-1-amine.

Molecular Properties

Compound Nameacetic acid;N,N-didodecyldodecan-1-amine
PubChem CID173289762
Molecular FormulaC38H79NO2
Molecular Weight582.06 g/mol
Exact Mass581.61
IUPAC Nameacetic acid;N,N-didodecyldodecan-1-amine
SMILESCC(=O)O.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H75N.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-2(3)4/h4-36H2,1-3H3;1H3,(H,3,4)
InChIKeyAPKIJWRUNJDLDR-UHFFFAOYSA-N
XLogP13.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 513.14
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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Related Compounds

carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
4-(didodecylamino)butanoic acid
CID 101313875
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
acetic acid;decane
CID 172853582
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080
N,N-dioctyloctan-1-amine
CID 14227

Frequently Asked Questions

What is the IUPAC name of acetic acid;N,N-didodecyldodecan-1-amine?
The IUPAC name of acetic acid;N,N-didodecyldodecan-1-amine (CID 173289762) is acetic acid;N,N-didodecyldodecan-1-amine.
What is the SMILES notation for acetic acid;N,N-didodecyldodecan-1-amine?
The canonical SMILES for acetic acid;N,N-didodecyldodecan-1-amine is CC(=O)O.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of acetic acid;N,N-didodecyldodecan-1-amine?
The InChIKey is APKIJWRUNJDLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-2(3)4/h4-36H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;N,N-didodecyldodecan-1-amine?
acetic acid;N,N-didodecyldodecan-1-amine has a molecular weight of 582.06 g/mol, XLogP of 13.14, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N,N-didodecyldodecan-1-amine is sourced from PubChem (CID 173289762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).