acetic acid;hexacosan-1-amine

C28H59NO2 — CID 172814522

IUPACacetic acid;hexacosan-1-amine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C26H55N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27;1-2(3)4/h2-27H2,1H3;1H3,(H,3,4)
InChIKeySQEMERDVSUATDN-UHFFFAOYSA-N
MW441.79 g/mol
LogP9.42
Rot. Bonds24

About acetic acid;hexacosan-1-amine

acetic acid;hexacosan-1-amine (PubChem CID 172814522) has the molecular formula C28H59NO2 and a molecular weight of 441.79 g/mol. Its IUPAC name is acetic acid;hexacosan-1-amine.

Molecular Properties

Compound Nameacetic acid;hexacosan-1-amine
PubChem CID172814522
Molecular FormulaC28H59NO2
Molecular Weight441.79 g/mol
Exact Mass441.45
IUPAC Nameacetic acid;hexacosan-1-amine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C26H55N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27;1-2(3)4/h2-27H2,1H3;1H3,(H,3,4)
InChIKeySQEMERDVSUATDN-UHFFFAOYSA-N
XLogP9.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 59.42
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;hexan-1-amine
CID 174564294
hexadecan-1-amine;propan-2-one
CID 175396285
carbamic acid;hexan-1-amine
CID 158177123
acetamide;decan-1-amine
CID 160911015
octan-1-amine;propanoic acid
CID 87949597
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
pentan-1-amine;tetradecanoic acid
CID 174809000
decan-1-amine;dodecanoic acid
CID 173305256
hexadecanoic acid;pentan-1-amine
CID 161401164
2-chloroacetic acid;dodecan-1-amine
CID 12721583

Frequently Asked Questions

What is the IUPAC name of acetic acid;hexacosan-1-amine?
The IUPAC name of acetic acid;hexacosan-1-amine (CID 172814522) is acetic acid;hexacosan-1-amine.
What is the SMILES notation for acetic acid;hexacosan-1-amine?
The canonical SMILES for acetic acid;hexacosan-1-amine is CC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCN.
What is the InChIKey of acetic acid;hexacosan-1-amine?
The InChIKey is SQEMERDVSUATDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27;1-2(3)4/h2-27H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;hexacosan-1-amine?
acetic acid;hexacosan-1-amine has a molecular weight of 441.79 g/mol, XLogP of 9.42, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hexacosan-1-amine is sourced from PubChem (CID 172814522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).