benzyl-dimethyl-octadecan-3-ylazanium

C27H50N+ — CID 130404888

IUPACbenzyl-dimethyl-octadecan-3-ylazanium
SMILESCCCCCCCCCCCCCCCC(CC)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H50N/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-24-27(6-2)28(3,4)25-26-22-19-18-20-23-26/h18-20,22-23,27H,5-17,21,24-25H2,1-4H3/q+1
InChIKeyRPEWSAYVJUUBGZ-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.52
Rot. Bonds18

About benzyl-dimethyl-octadecan-3-ylazanium

benzyl-dimethyl-octadecan-3-ylazanium (PubChem CID 130404888) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is benzyl-dimethyl-octadecan-3-ylazanium.

Molecular Properties

Compound Namebenzyl-dimethyl-octadecan-3-ylazanium
PubChem CID130404888
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Namebenzyl-dimethyl-octadecan-3-ylazanium
SMILESCCCCCCCCCCCCCCCC(CC)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H50N/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-24-27(6-2)28(3,4)25-26-22-19-18-20-23-26/h18-20,22-23,27H,5-17,21,24-25H2,1-4H3/q+1
InChIKeyRPEWSAYVJUUBGZ-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.52
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

benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
benzyl-dimethyl-tetradecan-2-ylazanium chlorite
CID 139789903
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
CID 174941598
henicosan-3-yl(triphenyl)azanium
CID 69390174
benzyl-(henicosan-3-ylamino)-dimethylazanium
CID 174618972
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-octadecan-3-ylazanium?
The IUPAC name of benzyl-dimethyl-octadecan-3-ylazanium (CID 130404888) is benzyl-dimethyl-octadecan-3-ylazanium.
What is the SMILES notation for benzyl-dimethyl-octadecan-3-ylazanium?
The canonical SMILES for benzyl-dimethyl-octadecan-3-ylazanium is CCCCCCCCCCCCCCCC(CC)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-octadecan-3-ylazanium?
The InChIKey is RPEWSAYVJUUBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-24-27(6-2)28(3,4)25-26-22-19-18-20-23-26/h18-20,22-23,27H,5-17,21,24-25H2,1-4H3/q+1.
What are the key properties of benzyl-dimethyl-octadecan-3-ylazanium?
benzyl-dimethyl-octadecan-3-ylazanium has a molecular weight of 388.70 g/mol, XLogP of 8.52, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-octadecan-3-ylazanium is sourced from PubChem (CID 130404888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).