acetic acid;N'-octadec-1-enylpropane-1,3-diamine

C23H48N2O2 — CID 162315882

IUPACacetic acid;N'-octadec-1-enylpropane-1,3-diamine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCC=CNCCCN
InChIInChI=1S/C21H44N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2(3)4/h17,20,23H,2-16,18-19,21-22H2,1H3;1H3,(H,3,4)
InChIKeyYKOUZIHZRKIJFA-UHFFFAOYSA-N
MW384.65 g/mol
LogP6.40
Rot. Bonds19

About acetic acid;N'-octadec-1-enylpropane-1,3-diamine

acetic acid;N'-octadec-1-enylpropane-1,3-diamine (PubChem CID 162315882) has the molecular formula C23H48N2O2 and a molecular weight of 384.65 g/mol. Its IUPAC name is acetic acid;N'-octadec-1-enylpropane-1,3-diamine.

Molecular Properties

Compound Nameacetic acid;N'-octadec-1-enylpropane-1,3-diamine
PubChem CID162315882
Molecular FormulaC23H48N2O2
Molecular Weight384.65 g/mol
Exact Mass384.37
IUPAC Nameacetic acid;N'-octadec-1-enylpropane-1,3-diamine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCC=CNCCCN
InChIInChI=1S/C21H44N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2(3)4/h17,20,23H,2-16,18-19,21-22H2,1H3;1H3,(H,3,4)
InChIKeyYKOUZIHZRKIJFA-UHFFFAOYSA-N
XLogP6.40
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-oct-1-enylhexane-1,6-diamine
CID 139771497
N'-[3-(octadec-1-enylamino)propyl]propane-1,3-diamine
CID 173430140
N'-[(E)-tricos-1-enyl]ethane-1,2-diamine
CID 22930928
N'-[(E)-hexadec-1-enyl]ethane-1,2-diamine
CID 22930941
N'-[2-[2-[2-(dodec-1-enylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 139695762
N'-[2-[2-[2-(tetradec-1-enylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 139695795
acetic acid;(E)-tetradec-7-ene
CID 174697247
copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione
CID 174907520
sodium 3-(dec-1-enylamino)propanoate
CID 168911697
methyl 3-(oct-1-enylamino)propanoate
CID 168911743
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-octadec-1-enylpropane-1,3-diamine?
The IUPAC name of acetic acid;N'-octadec-1-enylpropane-1,3-diamine (CID 162315882) is acetic acid;N'-octadec-1-enylpropane-1,3-diamine.
What is the SMILES notation for acetic acid;N'-octadec-1-enylpropane-1,3-diamine?
The canonical SMILES for acetic acid;N'-octadec-1-enylpropane-1,3-diamine is CC(=O)O.CCCCCCCCCCCCCCCCC=CNCCCN.
What is the InChIKey of acetic acid;N'-octadec-1-enylpropane-1,3-diamine?
The InChIKey is YKOUZIHZRKIJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2(3)4/h17,20,23H,2-16,18-19,21-22H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;N'-octadec-1-enylpropane-1,3-diamine?
acetic acid;N'-octadec-1-enylpropane-1,3-diamine has a molecular weight of 384.65 g/mol, XLogP of 6.40, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-octadec-1-enylpropane-1,3-diamine is sourced from PubChem (CID 162315882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).