acetic acid;2-[3-(dimethylamino)propyl]octadecanamide

C25H52N2O3 — CID 163839968

IUPACacetic acid;2-[3-(dimethylamino)propyl]octadecanamide
SMILESCC(=O)O.CCCCCCCCCCCCCCCCC(CCCN(C)C)C(N)=O
InChIInChI=1S/C23H48N2O.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(23(24)26)20-18-21-25(2)3;1-2(3)4/h22H,4-21H2,1-3H3,(H2,24,26);1H3,(H,3,4)
InChIKeyOLCUHSYLAWDACK-UHFFFAOYSA-N
MW428.70 g/mol
LogP6.39
Rot. Bonds20

About acetic acid;2-[3-(dimethylamino)propyl]octadecanamide

acetic acid;2-[3-(dimethylamino)propyl]octadecanamide (PubChem CID 163839968) has the molecular formula C25H52N2O3 and a molecular weight of 428.70 g/mol. Its IUPAC name is acetic acid;2-[3-(dimethylamino)propyl]octadecanamide.

Molecular Properties

Compound Nameacetic acid;2-[3-(dimethylamino)propyl]octadecanamide
PubChem CID163839968
Molecular FormulaC25H52N2O3
Molecular Weight428.70 g/mol
Exact Mass428.40
IUPAC Nameacetic acid;2-[3-(dimethylamino)propyl]octadecanamide
SMILESCC(=O)O.CCCCCCCCCCCCCCCCC(CCCN(C)C)C(N)=O
InChIInChI=1S/C23H48N2O.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(23(24)26)20-18-21-25(2)3;1-2(3)4/h22H,4-21H2,1-3H3,(H2,24,26);1H3,(H,3,4)
InChIKeyOLCUHSYLAWDACK-UHFFFAOYSA-N
XLogP6.39
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-butylhexadecanamide
CID 174441858
2-[3-(dimethylamino)propyl]tetradecanoic acid
CID 174886479
2-dodecylnonadecanamide
CID 175503182
2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
2-butyltetradecanamide
CID 57191211
2-butyldodecanamide
CID 88685822
acetic acid;N,N-dimethyldodecan-1-amine;guanidine
CID 174976714
ethene;2-hexadecyloctadecanamide
CID 87836706
2,9-dibutyldecanediamide
CID 141080467
12-carbamoyltricosanoic acid
CID 118615002
7-carbamoylpentadecanoic acid
CID 140987363

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-(dimethylamino)propyl]octadecanamide?
The IUPAC name of acetic acid;2-[3-(dimethylamino)propyl]octadecanamide (CID 163839968) is acetic acid;2-[3-(dimethylamino)propyl]octadecanamide.
What is the SMILES notation for acetic acid;2-[3-(dimethylamino)propyl]octadecanamide?
The canonical SMILES for acetic acid;2-[3-(dimethylamino)propyl]octadecanamide is CC(=O)O.CCCCCCCCCCCCCCCCC(CCCN(C)C)C(N)=O.
What is the InChIKey of acetic acid;2-[3-(dimethylamino)propyl]octadecanamide?
The InChIKey is OLCUHSYLAWDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(23(24)26)20-18-21-25(2)3;1-2(3)4/h22H,4-21H2,1-3H3,(H2,24,26);1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-(dimethylamino)propyl]octadecanamide?
acetic acid;2-[3-(dimethylamino)propyl]octadecanamide has a molecular weight of 428.70 g/mol, XLogP of 6.39, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-(dimethylamino)propyl]octadecanamide is sourced from PubChem (CID 163839968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).