dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride

C27H44ClN — CID 20836143

IUPACdimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C27H44N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-28(2,3)24-26-21-18-20-25-19-15-16-22-27(25)26;/h15-16,18-22H,4-14,17,23-24H2,1-3H3;1H/q+1;/p-1
InChIKeyWUWSFMWQEWIMKZ-UHFFFAOYSA-M
MW418.11 g/mol
LogP5.12
Rot. Bonds15

About dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride

dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride (PubChem CID 20836143) has the molecular formula C27H44ClN and a molecular weight of 418.11 g/mol. Its IUPAC name is dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride.

Molecular Properties

Compound Namedimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride
PubChem CID20836143
Molecular FormulaC27H44ClN
Molecular Weight418.11 g/mol
Exact Mass417.32
IUPAC Namedimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C27H44N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-28(2,3)24-26-21-18-20-25-19-15-16-22-27(25)26;/h15-16,18-22H,4-14,17,23-24H2,1-3H3;1H/q+1;/p-1
InChIKeyWUWSFMWQEWIMKZ-UHFFFAOYSA-M
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.11
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride?
The IUPAC name of dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride (CID 20836143) is dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride.
What is the SMILES notation for dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride?
The canonical SMILES for dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](C)(C)Cc1cccc2ccccc12.[Cl-].
What is the InChIKey of dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride?
The InChIKey is WUWSFMWQEWIMKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H44N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-28(2,3)24-26-21-18-20-25-19-15-16-22-27(25)26;/h15-16,18-22H,4-14,17,23-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride?
dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride has a molecular weight of 418.11 g/mol, XLogP of 5.12, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(naphthalen-1-ylmethyl)-tetradecylazanium chloride is sourced from PubChem (CID 20836143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).