benzyl-decyl-bis(2-hydroxypropyl)azanium chloride

C23H42ClNO2 — CID 3034701

IUPACbenzyl-decyl-bis(2-hydroxypropyl)azanium chloride
SMILESCCCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-]
InChIInChI=1S/C23H42NO2.ClH/c1-4-5-6-7-8-9-10-14-17-24(18-21(2)25,19-22(3)26)20-23-15-12-11-13-16-23;/h11-13,15-16,21-22,25-26H,4-10,14,17-20H2,1-3H3;1H/q+1;/p-1
InChIKeyBOKDXRHWFDZHBH-UHFFFAOYSA-M
MW400.05 g/mol
LogP1.91
Rot. Bonds15

About benzyl-decyl-bis(2-hydroxypropyl)azanium chloride

benzyl-decyl-bis(2-hydroxypropyl)azanium chloride (PubChem CID 3034701) has the molecular formula C23H42ClNO2 and a molecular weight of 400.05 g/mol. Its IUPAC name is benzyl-decyl-bis(2-hydroxypropyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-decyl-bis(2-hydroxypropyl)azanium chloride
PubChem CID3034701
Molecular FormulaC23H42ClNO2
Molecular Weight400.05 g/mol
Exact Mass399.29
IUPAC Namebenzyl-decyl-bis(2-hydroxypropyl)azanium chloride
SMILESCCCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-]
InChIInChI=1S/C23H42NO2.ClH/c1-4-5-6-7-8-9-10-14-17-24(18-21(2)25,19-22(3)26)20-23-15-12-11-13-16-23;/h11-13,15-16,21-22,25-26H,4-10,14,17-20H2,1-3H3;1H/q+1;/p-1
InChIKeyBOKDXRHWFDZHBH-UHFFFAOYSA-M
XLogP1.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.05
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-decyl-bis(2-hydroxypropyl)azanium chloride?
The IUPAC name of benzyl-decyl-bis(2-hydroxypropyl)azanium chloride (CID 3034701) is benzyl-decyl-bis(2-hydroxypropyl)azanium chloride.
What is the SMILES notation for benzyl-decyl-bis(2-hydroxypropyl)azanium chloride?
The canonical SMILES for benzyl-decyl-bis(2-hydroxypropyl)azanium chloride is CCCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-].
What is the InChIKey of benzyl-decyl-bis(2-hydroxypropyl)azanium chloride?
The InChIKey is BOKDXRHWFDZHBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42NO2.ClH/c1-4-5-6-7-8-9-10-14-17-24(18-21(2)25,19-22(3)26)20-23-15-12-11-13-16-23;/h11-13,15-16,21-22,25-26H,4-10,14,17-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-decyl-bis(2-hydroxypropyl)azanium chloride?
benzyl-decyl-bis(2-hydroxypropyl)azanium chloride has a molecular weight of 400.05 g/mol, XLogP of 1.91, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-decyl-bis(2-hydroxypropyl)azanium chloride is sourced from PubChem (CID 3034701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).