3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride

C21H38ClNO — CID 88846129

IUPAC3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride
SMILESCCCCCCCCCC(CC)(Cc1ccccc1)[N+](C)(C)O.[Cl-]
InChIInChI=1S/C21H38NO.ClH/c1-5-7-8-9-10-11-15-18-21(6-2,22(3,4)23)19-20-16-13-12-14-17-20;/h12-14,16-17,23H,5-11,15,18-19H2,1-4H3;1H/q+1;/p-1
InChIKeyJCWZEKMSPGHQPW-UHFFFAOYSA-M
MW355.99 g/mol
LogP2.99
Rot. Bonds12

About 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride

3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride (PubChem CID 88846129) has the molecular formula C21H38ClNO and a molecular weight of 355.99 g/mol. Its IUPAC name is 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride.

Molecular Properties

Compound Name3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride
PubChem CID88846129
Molecular FormulaC21H38ClNO
Molecular Weight355.99 g/mol
Exact Mass355.26
IUPAC Name3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride
SMILESCCCCCCCCCC(CC)(Cc1ccccc1)[N+](C)(C)O.[Cl-]
InChIInChI=1S/C21H38NO.ClH/c1-5-7-8-9-10-11-15-18-21(6-2,22(3,4)23)19-20-16-13-12-14-17-20;/h12-14,16-17,23H,5-11,15,18-19H2,1-4H3;1H/q+1;/p-1
InChIKeyJCWZEKMSPGHQPW-UHFFFAOYSA-M
XLogP2.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.99
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride?
The IUPAC name of 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride (CID 88846129) is 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride.
What is the SMILES notation for 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride?
The canonical SMILES for 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride is CCCCCCCCCC(CC)(Cc1ccccc1)[N+](C)(C)O.[Cl-].
What is the InChIKey of 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride?
The InChIKey is JCWZEKMSPGHQPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38NO.ClH/c1-5-7-8-9-10-11-15-18-21(6-2,22(3,4)23)19-20-16-13-12-14-17-20;/h12-14,16-17,23H,5-11,15,18-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride?
3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride has a molecular weight of 355.99 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyldodecan-3-yl-hydroxy-dimethylazanium chloride is sourced from PubChem (CID 88846129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).