1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium

C16H14N2+2 — CID 11318573

IUPAC1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium
SMILESC[n+]1ccc(C#CC#Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C16H14N2/c1-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(2)14-10-16/h7-14H,1-2H3/q+2
InChIKeyNHIARJHWFALMLB-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.74
Rot. Bonds

About 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium

1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium (PubChem CID 11318573) has the molecular formula C16H14N2+2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium
PubChem CID11318573
Molecular FormulaC16H14N2+2
Molecular Weight234.30 g/mol
Exact Mass234.11
IUPAC Name1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium
SMILESC[n+]1ccc(C#CC#Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C16H14N2/c1-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(2)14-10-16/h7-14H,1-2H3/q+2
InChIKeyNHIARJHWFALMLB-UHFFFAOYSA-N
XLogP0.74
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium (CID 11318573) is 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium is C[n+]1ccc(C#CC#Cc2cc[n+](C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium?
The InChIKey is NHIARJHWFALMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c1-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(2)14-10-16/h7-14H,1-2H3/q+2.
What are the key properties of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium?
1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium has a molecular weight of 234.30 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium is sourced from PubChem (CID 11318573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).