2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide

C12H16BrN — CID 91995324

IUPAC2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide
SMILESC=C/C(C)=C\C[n+]1ccccc1C.[Br-]
InChIInChI=1S/C12H16N.BrH/c1-4-11(2)8-10-13-9-6-5-7-12(13)3;/h4-9H,1,10H2,2-3H3;1H/q+1;/p-1/b11-8-;
InChIKeyKRKRNFGZYNQJER-MKFZHGHUSA-M
MW254.17 g/mol
LogP-0.58
Rot. Bonds3

About 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide

2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide (PubChem CID 91995324) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide
PubChem CID91995324
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide
SMILESC=C/C(C)=C\C[n+]1ccccc1C.[Br-]
InChIInChI=1S/C12H16N.BrH/c1-4-11(2)8-10-13-9-6-5-7-12(13)3;/h4-9H,1,10H2,2-3H3;1H/q+1;/p-1/b11-8-;
InChIKeyKRKRNFGZYNQJER-MKFZHGHUSA-M
XLogP-0.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide?
The IUPAC name of 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide (CID 91995324) is 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide.
What is the SMILES notation for 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide?
The canonical SMILES for 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide is C=C/C(C)=C\C[n+]1ccccc1C.[Br-].
What is the InChIKey of 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide?
The InChIKey is KRKRNFGZYNQJER-MKFZHGHUSA-M. The full InChI is InChI=1S/C12H16N.BrH/c1-4-11(2)8-10-13-9-6-5-7-12(13)3;/h4-9H,1,10H2,2-3H3;1H/q+1;/p-1/b11-8-;.
What are the key properties of 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide?
2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide has a molecular weight of 254.17 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2Z)-3-methylpenta-2,4-dienyl]pyridin-1-ium bromide is sourced from PubChem (CID 91995324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).