acetic acid;heptatriacontan-19-amine

C39H81NO2 — CID 173373447

IUPACacetic acid;heptatriacontan-19-amine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H77N.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h37H,3-36,38H2,1-2H3;1H3,(H,3,4)
InChIKeyYKQKTJPXHYPSQH-UHFFFAOYSA-N
MW596.08 g/mol
LogP13.71
Rot. Bonds34

About acetic acid;heptatriacontan-19-amine

acetic acid;heptatriacontan-19-amine (PubChem CID 173373447) has the molecular formula C39H81NO2 and a molecular weight of 596.08 g/mol. Its IUPAC name is acetic acid;heptatriacontan-19-amine.

Molecular Properties

Compound Nameacetic acid;heptatriacontan-19-amine
PubChem CID173373447
Molecular FormulaC39H81NO2
Molecular Weight596.08 g/mol
Exact Mass595.63
IUPAC Nameacetic acid;heptatriacontan-19-amine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H77N.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h37H,3-36,38H2,1-2H3;1H3,(H,3,4)
InChIKeyYKQKTJPXHYPSQH-UHFFFAOYSA-N
XLogP13.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 513.71
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

acetic acid;decan-3-amine
CID 87798591
acetic acid;henicosan-3-amine
CID 174717408
9-aminopentadecanoic acid
CID 87304604
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
3-aminononanoic acid
CID 2832746
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180

Frequently Asked Questions

What is the IUPAC name of acetic acid;heptatriacontan-19-amine?
The IUPAC name of acetic acid;heptatriacontan-19-amine (CID 173373447) is acetic acid;heptatriacontan-19-amine.
What is the SMILES notation for acetic acid;heptatriacontan-19-amine?
The canonical SMILES for acetic acid;heptatriacontan-19-amine is CC(=O)O.CCCCCCCCCCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of acetic acid;heptatriacontan-19-amine?
The InChIKey is YKQKTJPXHYPSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h37H,3-36,38H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;heptatriacontan-19-amine?
acetic acid;heptatriacontan-19-amine has a molecular weight of 596.08 g/mol, XLogP of 13.71, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;heptatriacontan-19-amine is sourced from PubChem (CID 173373447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).