hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium

C34H64N+ — CID 174326743

IUPAChexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(CC)c1cccc(CCCCC)c1C
InChIInChI=1S/C34H64N/c1-8-11-13-14-15-16-17-18-19-20-21-22-23-25-30-35(6,7)34(5,10-3)33-29-26-28-32(31(33)4)27-24-12-9-2/h26,28-29H,8-25,27,30H2,1-7H3/q+1
InChIKeyJWNYTGJQOVHZNF-UHFFFAOYSA-N
MW486.89 g/mol
LogP10.91
Rot. Bonds22

About hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium

hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium (PubChem CID 174326743) has the molecular formula C34H64N+ and a molecular weight of 486.89 g/mol. Its IUPAC name is hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium
PubChem CID174326743
Molecular FormulaC34H64N+
Molecular Weight486.89 g/mol
Exact Mass486.50
IUPAC Namehexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(CC)c1cccc(CCCCC)c1C
InChIInChI=1S/C34H64N/c1-8-11-13-14-15-16-17-18-19-20-21-22-23-25-30-35(6,7)34(5,10-3)33-29-26-28-32(31(33)4)27-24-12-9-2/h26,28-29H,8-25,27,30H2,1-7H3/q+1
InChIKeyJWNYTGJQOVHZNF-UHFFFAOYSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 510.91
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

2-(3-hexadecyl-2-methylphenyl)propan-2-amine
CID 175123054
1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene
CID 175067519
hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium
CID 172854240
1-(2-chloropropan-2-yl)-2,3-didecylbenzene
CID 141248200
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride
CID 88518363
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
2-tert-butyl-6-pentadecylphenol
CID 151192860

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium?
The IUPAC name of hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium (CID 174326743) is hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium.
What is the SMILES notation for hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium?
The canonical SMILES for hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C(C)(CC)c1cccc(CCCCC)c1C.
What is the InChIKey of hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium?
The InChIKey is JWNYTGJQOVHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N/c1-8-11-13-14-15-16-17-18-19-20-21-22-23-25-30-35(6,7)34(5,10-3)33-29-26-28-32(31(33)4)27-24-12-9-2/h26,28-29H,8-25,27,30H2,1-7H3/q+1.
What are the key properties of hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium?
hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium has a molecular weight of 486.89 g/mol, XLogP of 10.91, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 174326743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).