[10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium

C27H50N+ — CID 155788524

IUPAC[10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium
SMILESCc1ccc(CCC(C)CCC(C)CCCCCCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C27H50N/c1-24(14-12-10-8-7-9-11-13-23-28(4,5)6)15-16-25(2)17-20-27-21-18-26(3)19-22-27/h18-19,21-22,24-25H,7-17,20,23H2,1-6H3/q+1
InChIKeyOAFYAQINQFMWDC-UHFFFAOYSA-N
MW388.70 g/mol
LogP7.81
Rot. Bonds16

About [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium

[10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium (PubChem CID 155788524) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium.

Molecular Properties

Compound Name[10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium
PubChem CID155788524
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Name[10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium
SMILESCc1ccc(CCC(C)CCC(C)CCCCCCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C27H50N/c1-24(14-12-10-8-7-9-11-13-23-28(4,5)6)15-16-25(2)17-20-27-21-18-26(3)19-22-27/h18-19,21-22,24-25H,7-17,20,23H2,1-6H3/q+1
InChIKeyOAFYAQINQFMWDC-UHFFFAOYSA-N
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 57.81
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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Related Compounds

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CID 3014024
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CID 91694
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CID 31204
Benzyldimethyltetradecylammonium chloride
CID 8755
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CID 25125
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Butriptyline
CID 21772
Fenpiprane
CID 197785

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium?
The IUPAC name of [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium (CID 155788524) is [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium.
What is the SMILES notation for [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium?
The canonical SMILES for [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium is Cc1ccc(CCC(C)CCC(C)CCCCCCCCC[N+](C)(C)C)cc1.
What is the InChIKey of [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium?
The InChIKey is OAFYAQINQFMWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-24(14-12-10-8-7-9-11-13-23-28(4,5)6)15-16-25(2)17-20-27-21-18-26(3)19-22-27/h18-19,21-22,24-25H,7-17,20,23H2,1-6H3/q+1.
What are the key properties of [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium?
[10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium has a molecular weight of 388.70 g/mol, XLogP of 7.81, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium is sourced from PubChem (CID 155788524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).