(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride

C27H42ClN — CID 23338408

IUPAC(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride
SMILESCCCCCCCCCCCCc1ccc(C[N+](C)(C)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H42N.ClH/c1-4-5-6-7-8-9-10-11-12-14-17-25-20-22-26(23-21-25)24-28(2,3)27-18-15-13-16-19-27;/h13,15-16,18-23H,4-12,14,17,24H2,1-3H3;1H/q+1;/p-1
InChIKeyGRHMZQXTBXSWKO-UHFFFAOYSA-M
MW416.09 g/mol
LogP4.92
Rot. Bonds14

About (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride

(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride (PubChem CID 23338408) has the molecular formula C27H42ClN and a molecular weight of 416.09 g/mol. Its IUPAC name is (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride.

Molecular Properties

Compound Name(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride
PubChem CID23338408
Molecular FormulaC27H42ClN
Molecular Weight416.09 g/mol
Exact Mass415.30
IUPAC Name(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride
SMILESCCCCCCCCCCCCc1ccc(C[N+](C)(C)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H42N.ClH/c1-4-5-6-7-8-9-10-11-12-14-17-25-20-22-26(23-21-25)24-28(2,3)27-18-15-13-16-19-27;/h13,15-16,18-23H,4-12,14,17,24H2,1-3H3;1H/q+1;/p-1
InChIKeyGRHMZQXTBXSWKO-UHFFFAOYSA-M
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.09
LogP ≤ 54.92
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

dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium
CID 22342083
dodecylbenzene;sulfane
CID 20560423
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate
CID 22342152
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride?
The IUPAC name of (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride (CID 23338408) is (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride.
What is the SMILES notation for (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride?
The canonical SMILES for (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride is CCCCCCCCCCCCc1ccc(C[N+](C)(C)c2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride?
The InChIKey is GRHMZQXTBXSWKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42N.ClH/c1-4-5-6-7-8-9-10-11-12-14-17-25-20-22-26(23-21-25)24-28(2,3)27-18-15-13-16-19-27;/h13,15-16,18-23H,4-12,14,17,24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride?
(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride has a molecular weight of 416.09 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride is sourced from PubChem (CID 23338408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).