N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride

C21H45ClN2 — CID 88836539

IUPACN'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCN.Cl
InChIInChI=1S/C21H44N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;/h9-10,23H,2-8,11-22H2,1H3;1H/b10-9-;
InChIKeyUNLRJGXSOLNNKU-KVVVOXFISA-N
MW361.06 g/mol
LogP6.38
Rot. Bonds19

About N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride

N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride (PubChem CID 88836539) has the molecular formula C21H45ClN2 and a molecular weight of 361.06 g/mol. Its IUPAC name is N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride
PubChem CID88836539
Molecular FormulaC21H45ClN2
Molecular Weight361.06 g/mol
Exact Mass360.33
IUPAC NameN'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCN.Cl
InChIInChI=1S/C21H44N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;/h9-10,23H,2-8,11-22H2,1H3;1H/b10-9-;
InChIKeyUNLRJGXSOLNNKU-KVVVOXFISA-N
XLogP6.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.06
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride (CID 88836539) is N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride is CCCCCCCC/C=C\CCCCCCCCNCCCN.Cl.
What is the InChIKey of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride?
The InChIKey is UNLRJGXSOLNNKU-KVVVOXFISA-N. The full InChI is InChI=1S/C21H44N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;/h9-10,23H,2-8,11-22H2,1H3;1H/b10-9-;.
What are the key properties of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride?
N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride has a molecular weight of 361.06 g/mol, XLogP of 6.38, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 88836539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).