3-[bis(icosa-11,14-dienyl)amino]propan-1-ol

C43H81NO — CID 123864221

IUPAC3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
SMILESCCCCCC=CCC=CCCCCCCCCCCN(CCCO)CCCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(42-39-43-45)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45H,3-10,15-16,21-43H2,1-2H3
InChIKeyCQLZGMUAFOXCAQ-UHFFFAOYSA-N
MW628.13 g/mol
LogP13.86
Rot. Bonds37

About 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol

3-[bis(icosa-11,14-dienyl)amino]propan-1-ol (PubChem CID 123864221) has the molecular formula C43H81NO and a molecular weight of 628.13 g/mol. Its IUPAC name is 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
PubChem CID123864221
Molecular FormulaC43H81NO
Molecular Weight628.13 g/mol
Exact Mass627.63
IUPAC Name3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
SMILESCCCCCC=CCC=CCCCCCCCCCCN(CCCO)CCCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(42-39-43-45)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45H,3-10,15-16,21-43H2,1-2H3
InChIKeyCQLZGMUAFOXCAQ-UHFFFAOYSA-N
XLogP13.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
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'}

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Related Compounds

2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
CID 164814017
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
pentadeca-6,9-dien-1-ol
CID 548865
(7Z,10Z)-hexadeca-7,10-dien-1-ol
CID 129115258
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
(11Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175962679
(14Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175206596
icosa-5,8,11,14-tetraen-1-ol
CID 4282256
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688

Frequently Asked Questions

What is the IUPAC name of 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol?
The IUPAC name of 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol (CID 123864221) is 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol.
What is the SMILES notation for 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol?
The canonical SMILES for 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol is CCCCCC=CCC=CCCCCCCCCCCN(CCCO)CCCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol?
The InChIKey is CQLZGMUAFOXCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(42-39-43-45)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45H,3-10,15-16,21-43H2,1-2H3.
What are the key properties of 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol?
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol has a molecular weight of 628.13 g/mol, XLogP of 13.86, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(icosa-11,14-dienyl)amino]propan-1-ol is sourced from PubChem (CID 123864221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).