2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride

C38H76ClNO2 — CID 141408823

IUPAC2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCCCCCCCCCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C38H76NO2.ClH/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-38(41)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-39(2,3)36-37-40;/h11-12,40H,4-10,13-37H2,1-3H3;1H/q+1;/p-1/b12-11-;
InChIKeyFGELDFURAKFGCR-AFEZEDKISA-M
MW614.48 g/mol
LogP8.52
Rot. Bonds34

About 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride

2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride (PubChem CID 141408823) has the molecular formula C38H76ClNO2 and a molecular weight of 614.48 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
PubChem CID141408823
Molecular FormulaC38H76ClNO2
Molecular Weight614.48 g/mol
Exact Mass613.56
IUPAC Name2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCCCCCCCCCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C38H76NO2.ClH/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-38(41)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-39(2,3)36-37-40;/h11-12,40H,4-10,13-37H2,1-3H3;1H/q+1;/p-1/b12-11-;
InChIKeyFGELDFURAKFGCR-AFEZEDKISA-M
XLogP8.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.48
LogP ≤ 58.52
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
(E)-triacont-15-ene-8,23-dione
CID 11849500
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
(E)-nonadec-12-en-9-one
CID 15584258
dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329
3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
CID 140540706
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride?
The IUPAC name of 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride (CID 141408823) is 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCCCCCCCCCCC[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride?
The InChIKey is FGELDFURAKFGCR-AFEZEDKISA-M. The full InChI is InChI=1S/C38H76NO2.ClH/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-38(41)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-39(2,3)36-37-40;/h11-12,40H,4-10,13-37H2,1-3H3;1H/q+1;/p-1/b12-11-;.
What are the key properties of 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride?
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride has a molecular weight of 614.48 g/mol, XLogP of 8.52, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride is sourced from PubChem (CID 141408823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).