3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol

C30H62N2O3 — CID 54468473

IUPAC3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol
SMILESCCCCCCCCC=CCCCCCCCCN(CCCO)CCCN(CCCO)CCCO
InChIInChI=1S/C30H62N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(25-19-28-33)23-18-24-32(26-20-29-34)27-21-30-35/h9-10,33-35H,2-8,11-30H2,1H3
InChIKeyXGQCILBDWQNRLX-UHFFFAOYSA-N
MW498.84 g/mol
LogP6.17
Rot. Bonds29

About 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol

3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol (PubChem CID 54468473) has the molecular formula C30H62N2O3 and a molecular weight of 498.84 g/mol. Its IUPAC name is 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol.

Molecular Properties

Compound Name3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol
PubChem CID54468473
Molecular FormulaC30H62N2O3
Molecular Weight498.84 g/mol
Exact Mass498.48
IUPAC Name3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol
SMILESCCCCCCCCC=CCCCCCCCCN(CCCO)CCCN(CCCO)CCCO
InChIInChI=1S/C30H62N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(25-19-28-33)23-18-24-32(26-20-29-34)27-21-30-35/h9-10,33-35H,2-8,11-30H2,1H3
InChIKeyXGQCILBDWQNRLX-UHFFFAOYSA-N
XLogP6.17
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol?
The IUPAC name of 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol (CID 54468473) is 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol.
What is the SMILES notation for 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol?
The canonical SMILES for 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol is CCCCCCCCC=CCCCCCCCCN(CCCO)CCCN(CCCO)CCCO.
What is the InChIKey of 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol?
The InChIKey is XGQCILBDWQNRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(25-19-28-33)23-18-24-32(26-20-29-34)27-21-30-35/h9-10,33-35H,2-8,11-30H2,1H3.
What are the key properties of 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol?
3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol has a molecular weight of 498.84 g/mol, XLogP of 6.17, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(3-hydroxypropyl)amino]propyl-octadec-9-enylamino]propan-1-ol is sourced from PubChem (CID 54468473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).