1,3-diaminopropyl icosanoate

C23H48N2O2 — CID 87547783

IUPAC1,3-diaminopropyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(N)CCN
InChIInChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(25)20-21-24/h22H,2-21,24-25H2,1H3
InChIKeyQMQISPUYQQXIEU-UHFFFAOYSA-N
MW384.65 g/mol
LogP6.20
Rot. Bonds21

About 1,3-diaminopropyl icosanoate

1,3-diaminopropyl icosanoate (PubChem CID 87547783) has the molecular formula C23H48N2O2 and a molecular weight of 384.65 g/mol. Its IUPAC name is 1,3-diaminopropyl icosanoate.

Molecular Properties

Compound Name1,3-diaminopropyl icosanoate
PubChem CID87547783
Molecular FormulaC23H48N2O2
Molecular Weight384.65 g/mol
Exact Mass384.37
IUPAC Name1,3-diaminopropyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(N)CCN
InChIInChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(25)20-21-24/h22H,2-21,24-25H2,1H3
InChIKeyQMQISPUYQQXIEU-UHFFFAOYSA-N
XLogP6.20
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
1-aminopropyl hexadecanoate
CID 87346245
1,4-diaminobutyl (Z)-octadec-9-enoate
CID 87883857
1-aminobutyl octadec-9-enoate
CID 3018184
bis(1,5-diaminopentyl) octanedioate
CID 174941470
bis(1,6-diaminohexyl) dodecanedioate
CID 57199715
1-aminoethyl decanoate
CID 87547112
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
(1-amino-3-phenylpropyl) octadecanoate
CID 70406145

Frequently Asked Questions

What is the IUPAC name of 1,3-diaminopropyl icosanoate?
The IUPAC name of 1,3-diaminopropyl icosanoate (CID 87547783) is 1,3-diaminopropyl icosanoate.
What is the SMILES notation for 1,3-diaminopropyl icosanoate?
The canonical SMILES for 1,3-diaminopropyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(N)CCN.
What is the InChIKey of 1,3-diaminopropyl icosanoate?
The InChIKey is QMQISPUYQQXIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(25)20-21-24/h22H,2-21,24-25H2,1H3.
What are the key properties of 1,3-diaminopropyl icosanoate?
1,3-diaminopropyl icosanoate has a molecular weight of 384.65 g/mol, XLogP of 6.20, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminopropyl icosanoate is sourced from PubChem (CID 87547783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).