trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium

C12H27N3+2 — CID 174775462

IUPACtrimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium
SMILESCN1CC=CC([N+](C)(C)C)([N+](C)(C)C)C1
InChIInChI=1S/C12H27N3/c1-13-10-8-9-12(11-13,14(2,3)4)15(5,6)7/h8-9H,10-11H2,1-7H3/q+2
InChIKeyOWZCLZXNCZWOHO-UHFFFAOYSA-N
MW213.37 g/mol
LogP0.60
Rot. Bonds2

About trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium

trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium (PubChem CID 174775462) has the molecular formula C12H27N3+2 and a molecular weight of 213.37 g/mol. Its IUPAC name is trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium
PubChem CID174775462
Molecular FormulaC12H27N3+2
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Nametrimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium
SMILESCN1CC=CC([N+](C)(C)C)([N+](C)(C)C)C1
InChIInChI=1S/C12H27N3/c1-13-10-8-9-12(11-13,14(2,3)4)15(5,6)7/h8-9H,10-11H2,1-7H3/q+2
InChIKeyOWZCLZXNCZWOHO-UHFFFAOYSA-N
XLogP0.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium?
The IUPAC name of trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium (CID 174775462) is trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium.
What is the SMILES notation for trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium?
The canonical SMILES for trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium is CN1CC=CC([N+](C)(C)C)([N+](C)(C)C)C1.
What is the InChIKey of trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium?
The InChIKey is OWZCLZXNCZWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-13-10-8-9-12(11-13,14(2,3)4)15(5,6)7/h8-9H,10-11H2,1-7H3/q+2.
What are the key properties of trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium?
trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium has a molecular weight of 213.37 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-methyl-3-(trimethylazaniumyl)-2,6-dihydropyridin-3-yl]azanium is sourced from PubChem (CID 174775462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).