benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride

C29H52ClNO2 — CID 20837947

IUPACbenzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C29H52NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29;/h9-10,17-19,21-22,31-32H,2-8,11-16,20,23-28H2,1H3;1H/q+1;/p-1/b10-9-;
InChIKeyKNEOMQOZDMYOSK-KVVVOXFISA-M
MW482.19 g/mol
LogP4.03
Rot. Bonds22

About benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride

benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 20837947) has the molecular formula C29H52ClNO2 and a molecular weight of 482.19 g/mol. Its IUPAC name is benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID20837947
Molecular FormulaC29H52ClNO2
Molecular Weight482.19 g/mol
Exact Mass481.37
IUPAC Namebenzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C29H52NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29;/h9-10,17-19,21-22,31-32H,2-8,11-16,20,23-28H2,1H3;1H/q+1;/p-1/b10-9-;
InChIKeyKNEOMQOZDMYOSK-KVVVOXFISA-M
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.19
LogP ≤ 54.03
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride (CID 20837947) is benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is KNEOMQOZDMYOSK-KVVVOXFISA-M. The full InChI is InChI=1S/C29H52NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29;/h9-10,17-19,21-22,31-32H,2-8,11-16,20,23-28H2,1H3;1H/q+1;/p-1/b10-9-;.
What are the key properties of benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride?
benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 482.19 g/mol, XLogP of 4.03, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 20837947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).