3-aminopropyl-benzyl-methyl-nonadecylazanium

C30H57N2+ — CID 174609407

IUPAC3-aminopropyl-benzyl-methyl-nonadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(CCCN)Cc1ccccc1
InChIInChI=1S/C30H57N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-32(2,28-23-26-31)29-30-24-20-19-21-25-30/h19-21,24-25H,3-18,22-23,26-29,31H2,1-2H3/q+1
InChIKeyXXAFATMBDLKVJH-UHFFFAOYSA-N
MW445.80 g/mol
LogP8.63
Rot. Bonds23

About 3-aminopropyl-benzyl-methyl-nonadecylazanium

3-aminopropyl-benzyl-methyl-nonadecylazanium (PubChem CID 174609407) has the molecular formula C30H57N2+ and a molecular weight of 445.80 g/mol. Its IUPAC name is 3-aminopropyl-benzyl-methyl-nonadecylazanium.

Molecular Properties

Compound Name3-aminopropyl-benzyl-methyl-nonadecylazanium
PubChem CID174609407
Molecular FormulaC30H57N2+
Molecular Weight445.80 g/mol
Exact Mass445.45
IUPAC Name3-aminopropyl-benzyl-methyl-nonadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(CCCN)Cc1ccccc1
InChIInChI=1S/C30H57N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-32(2,28-23-26-31)29-30-24-20-19-21-25-30/h19-21,24-25H,3-18,22-23,26-29,31H2,1-2H3/q+1
InChIKeyXXAFATMBDLKVJH-UHFFFAOYSA-N
XLogP8.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.80
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

benzyl-methyl-octadecyl-propylazanium
CID 158066807
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-benzyl-methyl-nonadecylazanium?
The IUPAC name of 3-aminopropyl-benzyl-methyl-nonadecylazanium (CID 174609407) is 3-aminopropyl-benzyl-methyl-nonadecylazanium.
What is the SMILES notation for 3-aminopropyl-benzyl-methyl-nonadecylazanium?
The canonical SMILES for 3-aminopropyl-benzyl-methyl-nonadecylazanium is CCCCCCCCCCCCCCCCCCC[N+](C)(CCCN)Cc1ccccc1.
What is the InChIKey of 3-aminopropyl-benzyl-methyl-nonadecylazanium?
The InChIKey is XXAFATMBDLKVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-32(2,28-23-26-31)29-30-24-20-19-21-25-30/h19-21,24-25H,3-18,22-23,26-29,31H2,1-2H3/q+1.
What are the key properties of 3-aminopropyl-benzyl-methyl-nonadecylazanium?
3-aminopropyl-benzyl-methyl-nonadecylazanium has a molecular weight of 445.80 g/mol, XLogP of 8.63, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-benzyl-methyl-nonadecylazanium is sourced from PubChem (CID 174609407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).