6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium

C25H48N+ — CID 18341883

IUPAC6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCCCCC1C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C25H48N/c1-10-26(11-2,12-3)18-16-14-13-15-17-21-19-22(24(4,5)6)20-23(21)25(7,8)9/h19-21H,10-18H2,1-9H3/q+1
InChIKeyWRHADRUYSIOOMW-UHFFFAOYSA-N
MW362.67 g/mol
LogP7.39
Rot. Bonds10

About 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium

6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium (PubChem CID 18341883) has the molecular formula C25H48N+ and a molecular weight of 362.67 g/mol. Its IUPAC name is 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium.

Molecular Properties

Compound Name6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
PubChem CID18341883
Molecular FormulaC25H48N+
Molecular Weight362.67 g/mol
Exact Mass362.38
IUPAC Name6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCCCCC1C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C25H48N/c1-10-26(11-2,12-3)18-16-14-13-15-17-21-19-22(24(4,5)6)20-23(21)25(7,8)9/h19-21H,10-18H2,1-9H3/q+1
InChIKeyWRHADRUYSIOOMW-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.67
LogP ≤ 57.39
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

11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene
CID 130370981
4-(2-ethyl-1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylpentan-1-amine
CID 156342500
5-[(Z)-but-1-enyl]-3-cyclopentyl-3-decan-4-yl-4-ethyl-1-(2-fluoroethyl)-2,6-dihydropyridine
CID 166724511
(2E)-2-(fluoromethylidene)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176829744
2,3-Dihydro-2-azasqualene
CID 129725423
N,N-dibutyl-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine
CID 135070130
1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine
CID 143036764
N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 143036997
n,n-Dimethyl-1-(1,3,5-trimethyl-2-pentylcyclohexa-2,4-dien-1-yl)methanamine
CID 233422
n,n-Dimethyl-1-(1,2,3,5-tetramethyl-6-pentylcyclohexa-2,4-dien-1-yl)methanamine
CID 233424
N,N,N-Trimethyl(1,3,5-trimethyl-2-pentylcyclohexa-2,4-dien-1-yl)methanaminium iodide
CID 24183938
N,N,N-Trimethyl(1,2,3,5-tetramethyl-6-pentylcyclohexa-2,4-dien-1-yl)methanaminium iodide
CID 24183940

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
The IUPAC name of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium (CID 18341883) is 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium.
What is the SMILES notation for 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
The canonical SMILES for 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium is CC[N+](CC)(CC)CCCCCCC1C=C(C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
The InChIKey is WRHADRUYSIOOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N/c1-10-26(11-2,12-3)18-16-14-13-15-17-21-19-22(24(4,5)6)20-23(21)25(7,8)9/h19-21H,10-18H2,1-9H3/q+1.
What are the key properties of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium has a molecular weight of 362.67 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium is sourced from PubChem (CID 18341883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).