1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol

C27H56N2O3 — CID 90044069

IUPAC1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(C)O)C(C)CN(C(C)O)C(C)O
InChIInChI=1S/C27H56N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(25(3)30)24(2)23-29(26(4)31)27(5)32/h13-14,24-27,30-32H,6-12,15-23H2,1-5H3/b14-13-
InChIKeyVQIABCNWJHSAIW-YPKPFQOOSA-N
MW456.76 g/mol
LogP6.03
Rot. Bonds22

About 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol

1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol (PubChem CID 90044069) has the molecular formula C27H56N2O3 and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol.

Molecular Properties

Compound Name1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol
PubChem CID90044069
Molecular FormulaC27H56N2O3
Molecular Weight456.76 g/mol
Exact Mass456.43
IUPAC Name1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(C)O)C(C)CN(C(C)O)C(C)O
InChIInChI=1S/C27H56N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(25(3)30)24(2)23-29(26(4)31)27(5)32/h13-14,24-27,30-32H,6-12,15-23H2,1-5H3/b14-13-
InChIKeyVQIABCNWJHSAIW-YPKPFQOOSA-N
XLogP6.03
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol?
The IUPAC name of 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol (CID 90044069) is 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol.
What is the SMILES notation for 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol?
The canonical SMILES for 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol is CCCCCCCC/C=C\CCCCCCCCN(C(C)O)C(C)CN(C(C)O)C(C)O.
What is the InChIKey of 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol?
The InChIKey is VQIABCNWJHSAIW-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H56N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(25(3)30)24(2)23-29(26(4)31)27(5)32/h13-14,24-27,30-32H,6-12,15-23H2,1-5H3/b14-13-.
What are the key properties of 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol?
1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol has a molecular weight of 456.76 g/mol, XLogP of 6.03, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis(1-hydroxyethyl)amino]propan-2-yl-[(Z)-octadec-9-enyl]amino]ethanol is sourced from PubChem (CID 90044069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).