[1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol

C44H81NO — CID 164814071

IUPAC[1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CC1(CO)CCCCC1
InChIInChI=1S/C44H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-45(42-44(43-46)38-34-33-35-39-44)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyKSNBKFKDQFOPDF-MAZCIEHSSA-N
MW640.14 g/mol
LogP13.86
Rot. Bonds33

About [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol

[1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol (PubChem CID 164814071) has the molecular formula C44H81NO and a molecular weight of 640.14 g/mol. Its IUPAC name is [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol
PubChem CID164814071
Molecular FormulaC44H81NO
Molecular Weight640.14 g/mol
Exact Mass639.63
IUPAC Name[1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CC1(CO)CCCCC1
InChIInChI=1S/C44H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-45(42-44(43-46)38-34-33-35-39-44)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyKSNBKFKDQFOPDF-MAZCIEHSSA-N
XLogP13.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 513.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol?
The IUPAC name of [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol (CID 164814071) is [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CC1(CO)CCCCC1.
What is the InChIKey of [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol?
The InChIKey is KSNBKFKDQFOPDF-MAZCIEHSSA-N. The full InChI is InChI=1S/C44H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-45(42-44(43-46)38-34-33-35-39-44)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol?
[1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol has a molecular weight of 640.14 g/mol, XLogP of 13.86, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 164814071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).