1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol

C24H49NO2 — CID 6436960

IUPAC1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol
SMILESCCCCCCCCCC/C=C/CCCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h13-14,23-24,26-27H,4-12,15-22H2,1-3H3/b14-13+
InChIKeyXAIZPOWRIVCNAG-BUHFOSPRSA-N
MW383.66 g/mol
LogP6.09
Rot. Bonds20

About 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol

1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol (PubChem CID 6436960) has the molecular formula C24H49NO2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol
PubChem CID6436960
Molecular FormulaC24H49NO2
Molecular Weight383.66 g/mol
Exact Mass383.38
IUPAC Name1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol
SMILESCCCCCCCCCC/C=C/CCCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h13-14,23-24,26-27H,4-12,15-22H2,1-3H3/b14-13+
InChIKeyXAIZPOWRIVCNAG-BUHFOSPRSA-N
XLogP6.09
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol?
The IUPAC name of 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol (CID 6436960) is 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol.
What is the SMILES notation for 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol?
The canonical SMILES for 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol is CCCCCCCCCC/C=C/CCCCCCN(CC(C)O)CC(C)O.
What is the InChIKey of 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol?
The InChIKey is XAIZPOWRIVCNAG-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h13-14,23-24,26-27H,4-12,15-22H2,1-3H3/b14-13+.
What are the key properties of 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol?
1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol has a molecular weight of 383.66 g/mol, XLogP of 6.09, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxypropyl-[(E)-octadec-7-enyl]amino]propan-2-ol is sourced from PubChem (CID 6436960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).