1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol

C27H56N2O — CID 88797099

IUPAC1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNC(CCC)C(C)NC(O)CC
InChIInChI=1S/C27H56N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-26(23-6-2)25(4)29-27(30)7-3/h14-15,25-30H,5-13,16-24H2,1-4H3/b15-14-
InChIKeyUZSGULJDULFAAI-PFONDFGASA-N
MW424.76 g/mol
LogP7.49
Rot. Bonds23

About 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol

1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol (PubChem CID 88797099) has the molecular formula C27H56N2O and a molecular weight of 424.76 g/mol. Its IUPAC name is 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol
PubChem CID88797099
Molecular FormulaC27H56N2O
Molecular Weight424.76 g/mol
Exact Mass424.44
IUPAC Name1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNC(CCC)C(C)NC(O)CC
InChIInChI=1S/C27H56N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-26(23-6-2)25(4)29-27(30)7-3/h14-15,25-30H,5-13,16-24H2,1-4H3/b15-14-
InChIKeyUZSGULJDULFAAI-PFONDFGASA-N
XLogP7.49
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol?
The IUPAC name of 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol (CID 88797099) is 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol.
What is the SMILES notation for 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol?
The canonical SMILES for 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol is CCCCCCCC/C=C\CCCCCCCCNC(CCC)C(C)NC(O)CC.
What is the InChIKey of 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol?
The InChIKey is UZSGULJDULFAAI-PFONDFGASA-N. The full InChI is InChI=1S/C27H56N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-26(23-6-2)25(4)29-27(30)7-3/h14-15,25-30H,5-13,16-24H2,1-4H3/b15-14-.
What are the key properties of 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol?
1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol has a molecular weight of 424.76 g/mol, XLogP of 7.49, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(Z)-octadec-9-enyl]amino]hexan-2-ylamino]propan-1-ol is sourced from PubChem (CID 88797099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).