tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide

C20H38BrN — CID 67575336

IUPACtributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CC1(C)C=CC=CC1.[Br-]
InChIInChI=1S/C20H38N.BrH/c1-5-8-16-21(17-9-6-2,18-10-7-3)19-20(4)14-12-11-13-15-20;/h11-14H,5-10,15-19H2,1-4H3;1H/q+1;/p-1
InChIKeyQMSXQBWMJBQJQE-UHFFFAOYSA-M
MW372.44 g/mol
LogP2.73
Rot. Bonds11

About tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide

tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide (PubChem CID 67575336) has the molecular formula C20H38BrN and a molecular weight of 372.44 g/mol. Its IUPAC name is tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide.

Molecular Properties

Compound Nametributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide
PubChem CID67575336
Molecular FormulaC20H38BrN
Molecular Weight372.44 g/mol
Exact Mass371.22
IUPAC Nametributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CC1(C)C=CC=CC1.[Br-]
InChIInChI=1S/C20H38N.BrH/c1-5-8-16-21(17-9-6-2,18-10-7-3)19-20(4)14-12-11-13-15-20;/h11-14H,5-10,15-19H2,1-4H3;1H/q+1;/p-1
InChIKeyQMSXQBWMJBQJQE-UHFFFAOYSA-M
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide?
The IUPAC name of tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide (CID 67575336) is tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide.
What is the SMILES notation for tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide?
The canonical SMILES for tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide is CCCC[N+](CCCC)(CCCC)CC1(C)C=CC=CC1.[Br-].
What is the InChIKey of tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide?
The InChIKey is QMSXQBWMJBQJQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38N.BrH/c1-5-8-16-21(17-9-6-2,18-10-7-3)19-20(4)14-12-11-13-15-20;/h11-14H,5-10,15-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide?
tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide has a molecular weight of 372.44 g/mol, XLogP of 2.73, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]azanium bromide is sourced from PubChem (CID 67575336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).