4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium

C15H27N2+ — CID 123143705

IUPAC4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium
SMILESCCC(C)N1CC[N+](C)(C)C2=C1C=CCCC2
InChIInChI=1S/C15H27N2/c1-5-13(2)16-11-12-17(3,4)15-10-8-6-7-9-14(15)16/h7,9,13H,5-6,8,10-12H2,1-4H3/q+1
InChIKeyWGOOYUCWHMNQIM-UHFFFAOYSA-N
MW235.39 g/mol
LogP3.13
Rot. Bonds2

About 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium

4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium (PubChem CID 123143705) has the molecular formula C15H27N2+ and a molecular weight of 235.39 g/mol. Its IUPAC name is 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium.

Molecular Properties

Compound Name4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium
PubChem CID123143705
Molecular FormulaC15H27N2+
Molecular Weight235.39 g/mol
Exact Mass235.22
IUPAC Name4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium
SMILESCCC(C)N1CC[N+](C)(C)C2=C1C=CCCC2
InChIInChI=1S/C15H27N2/c1-5-13(2)16-11-12-17(3,4)15-10-8-6-7-9-14(15)16/h7,9,13H,5-6,8,10-12H2,1-4H3/q+1
InChIKeyWGOOYUCWHMNQIM-UHFFFAOYSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium with MolForge

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Related Compounds

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N-methyl-6-methylidene-1-penta-2,4-dien-2-yl-N-propyl-2,3-dihydropyridin-5-amine
CID 123145781
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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium?
The IUPAC name of 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium (CID 123143705) is 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium.
What is the SMILES notation for 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium?
The canonical SMILES for 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium is CCC(C)N1CC[N+](C)(C)C2=C1C=CCCC2.
What is the InChIKey of 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium?
The InChIKey is WGOOYUCWHMNQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2/c1-5-13(2)16-11-12-17(3,4)15-10-8-6-7-9-14(15)16/h7,9,13H,5-6,8,10-12H2,1-4H3/q+1.
What are the key properties of 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium?
4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium has a molecular weight of 235.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium is sourced from PubChem (CID 123143705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).