2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol

C25H52N2O2 — CID 170842582

IUPAC2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol
SMILESCCCCCCCCC=CCCCCCCCCNCCCN(CCO)CCO
InChIInChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-18-21-27(22-24-28)23-25-29/h9-10,26,28-29H,2-8,11-25H2,1H3
InChIKeyKUSNCWIMHQCRRS-UHFFFAOYSA-N
MW412.70 g/mol
LogP5.29
Rot. Bonds24

About 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol

2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol (PubChem CID 170842582) has the molecular formula C25H52N2O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol
PubChem CID170842582
Molecular FormulaC25H52N2O2
Molecular Weight412.70 g/mol
Exact Mass412.40
IUPAC Name2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol
SMILESCCCCCCCCC=CCCCCCCCCNCCCN(CCO)CCO
InChIInChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-18-21-27(22-24-28)23-25-29/h9-10,26,28-29H,2-8,11-25H2,1H3
InChIKeyKUSNCWIMHQCRRS-UHFFFAOYSA-N
XLogP5.29
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol (CID 170842582) is 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol is CCCCCCCCC=CCCCCCCCCNCCCN(CCO)CCO.
What is the InChIKey of 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol?
The InChIKey is KUSNCWIMHQCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-18-21-27(22-24-28)23-25-29/h9-10,26,28-29H,2-8,11-25H2,1H3.
What are the key properties of 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol?
2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol has a molecular weight of 412.70 g/mol, XLogP of 5.29, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[3-(octadec-9-enylamino)propyl]amino]ethanol is sourced from PubChem (CID 170842582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).