4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium

C20H32N+ — CID 123926198

IUPAC4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium
SMILESCCC1=CCC(C(C)C[N+]2(C)C=CC(CC)C=C2)C=CC1
InChIInChI=1S/C20H32N/c1-5-18-8-7-9-20(11-10-18)17(3)16-21(4)14-12-19(6-2)13-15-21/h7,9-10,12-15,17,19-20H,5-6,8,11,16H2,1-4H3/q+1
InChIKeyQFSPAXJBOFALOT-UHFFFAOYSA-N
MW286.48 g/mol
LogP5.44
Rot. Bonds5

About 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium

4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium (PubChem CID 123926198) has the molecular formula C20H32N+ and a molecular weight of 286.48 g/mol. Its IUPAC name is 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium.

Molecular Properties

Compound Name4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium
PubChem CID123926198
Molecular FormulaC20H32N+
Molecular Weight286.48 g/mol
Exact Mass286.25
IUPAC Name4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium
SMILESCCC1=CCC(C(C)C[N+]2(C)C=CC(CC)C=C2)C=CC1
InChIInChI=1S/C20H32N/c1-5-18-8-7-9-20(11-10-18)17(3)16-21(4)14-12-19(6-2)13-15-21/h7,9-10,12-15,17,19-20H,5-6,8,11,16H2,1-4H3/q+1
InChIKeyQFSPAXJBOFALOT-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium?
The IUPAC name of 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium (CID 123926198) is 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium.
What is the SMILES notation for 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium?
The canonical SMILES for 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium is CCC1=CCC(C(C)C[N+]2(C)C=CC(CC)C=C2)C=CC1.
What is the InChIKey of 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium?
The InChIKey is QFSPAXJBOFALOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N/c1-5-18-8-7-9-20(11-10-18)17(3)16-21(4)14-12-19(6-2)13-15-21/h7,9-10,12-15,17,19-20H,5-6,8,11,16H2,1-4H3/q+1.
What are the key properties of 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium?
4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium has a molecular weight of 286.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(5-ethylcyclohepta-2,5-dien-1-yl)propyl]-1-methyl-4H-pyridin-1-ium is sourced from PubChem (CID 123926198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).