2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium

C11H17N2+ — CID 91147295

IUPAC2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium
SMILESCC=CC=C(C)N1CC=CC=[N+]1C
InChIInChI=1S/C11H17N2/c1-4-5-8-11(2)13-10-7-6-9-12(13)3/h4-9H,10H2,1-3H3/q+1
InChIKeyBLWHQMFZTFUQDZ-UHFFFAOYSA-N
MW177.27 g/mol
LogP1.97
Rot. Bonds2

About 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium

2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium (PubChem CID 91147295) has the molecular formula C11H17N2+ and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium.

Molecular Properties

Compound Name2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium
PubChem CID91147295
Molecular FormulaC11H17N2+
Molecular Weight177.27 g/mol
Exact Mass177.14
IUPAC Name2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium
SMILESCC=CC=C(C)N1CC=CC=[N+]1C
InChIInChI=1S/C11H17N2/c1-4-5-8-11(2)13-10-7-6-9-12(13)3/h4-9H,10H2,1-3H3/q+1
InChIKeyBLWHQMFZTFUQDZ-UHFFFAOYSA-N
XLogP1.97
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-fluoro-2-methylidene-1-pyridinyl)ethanimine
CID 139374508
1-Methyl-6-methylidenepyridazine
CID 57558126
1-Propan-2-yl-6-propan-2-ylidenepyridazine
CID 57686807
(Z)-1-(6-methylidenepyridazin-1-yl)prop-1-en-2-amine
CID 68215653
(Z)-N-(2-methyl-6-methylidene-1-pyridinyl)ethanimine
CID 88272988
(6Z)-1-methyl-6-prop-2-enylidenepyridazine
CID 88886126
6-Methylidene-1-propan-2-ylpyridazine
CID 89502125
(2E,4Z)-N,N-dimethyl-1-methyliminohexa-2,4-dien-3-amine
CID 89531254
N-(ethylideneamino)-N-methylhexa-2,4-dien-2-amine
CID 90945235
N-methyl-N-(prop-2-enylideneamino)hexa-2,4-dien-2-amine
CID 91026933
2-hepta-3,5-dien-3-yl-3H-pyridazine
CID 91480402
2-hexa-2,4-dien-2-yl-3H-pyridazine
CID 91540705

Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium?
The IUPAC name of 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium (CID 91147295) is 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium.
What is the SMILES notation for 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium?
The canonical SMILES for 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium is CC=CC=C(C)N1CC=CC=[N+]1C.
What is the InChIKey of 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium?
The InChIKey is BLWHQMFZTFUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2/c1-4-5-8-11(2)13-10-7-6-9-12(13)3/h4-9H,10H2,1-3H3/q+1.
What are the key properties of 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium?
2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium has a molecular weight of 177.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-dien-2-yl-1-methyl-3H-pyridazin-1-ium is sourced from PubChem (CID 91147295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).