tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium

C19H36N+ — CID 70906843

IUPACtributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CC1C=CC=CC1
InChIInChI=1S/C19H36N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-13,19H,4-9,14-18H2,1-3H3/q+1
InChIKeyAOEPRGDUCUAQBR-UHFFFAOYSA-N
MW278.50 g/mol
LogP5.34
Rot. Bonds11

About tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium

tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium (PubChem CID 70906843) has the molecular formula C19H36N+ and a molecular weight of 278.50 g/mol. Its IUPAC name is tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium.

Molecular Properties

Compound Nametributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium
PubChem CID70906843
Molecular FormulaC19H36N+
Molecular Weight278.50 g/mol
Exact Mass278.28
IUPAC Nametributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CC1C=CC=CC1
InChIInChI=1S/C19H36N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-13,19H,4-9,14-18H2,1-3H3/q+1
InChIKeyAOEPRGDUCUAQBR-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 55.34
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(cyclohexa-2,4-dien-1-ylmethyl)azanium?
The IUPAC name of tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium (CID 70906843) is tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium.
What is the SMILES notation for tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium?
The canonical SMILES for tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium is CCCC[N+](CCCC)(CCCC)CC1C=CC=CC1.
What is the InChIKey of tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium?
The InChIKey is AOEPRGDUCUAQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-13,19H,4-9,14-18H2,1-3H3/q+1.
What are the key properties of tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium?
tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium has a molecular weight of 278.50 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(cyclohexa-2,4-dien-1-ylmethyl)azanium is sourced from PubChem (CID 70906843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).