1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium

C12H20N+ — CID 123162897

IUPAC1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium
SMILESCCCC=CC1=CC=C[N+](C)(C)C1
InChIInChI=1S/C12H20N/c1-4-5-6-8-12-9-7-10-13(2,3)11-12/h6-10H,4-5,11H2,1-3H3/q+1
InChIKeyVLSSHDJEDHMJSQ-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.87
Rot. Bonds3

About 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium

1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium (PubChem CID 123162897) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium
PubChem CID123162897
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium
SMILESCCCC=CC1=CC=C[N+](C)(C)C1
InChIInChI=1S/C12H20N/c1-4-5-6-8-12-9-7-10-13(2,3)11-12/h6-10H,4-5,11H2,1-3H3/q+1
InChIKeyVLSSHDJEDHMJSQ-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 10036134
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CID 10878547
4,8-Dimethyl-10,10a-dihydropyrido[1,2-a]azepine
CID 21597242
4,8,10a-trimethyl-10H-pyrido[1,2-a]azepine
CID 21597247
o-Lithiodimethylbenzylamine
CID 10866427
2,6-Bis(dimethylaminomethyl)phenyllithium
CID 11830389
3-Ethyl-1-methyl-1,2-dihydropyridine
CID 12506166
5-ethyl-1-methyl-2H-pyridine
CID 12506167
(E)-6-[2-(dimethylamino)ethenyl]-fulvene
CID 13280603
1,4-Dimethyl-1,2-dihydropyridine
CID 13496664
1,1'-Dimethyl-1,1',2,2'-tetrahydro-4,4'-bipyridine
CID 20406507
N-butyl-4-methylpyridine
CID 20650803

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium?
The IUPAC name of 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium (CID 123162897) is 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium.
What is the SMILES notation for 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium?
The canonical SMILES for 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium is CCCC=CC1=CC=C[N+](C)(C)C1.
What is the InChIKey of 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium?
The InChIKey is VLSSHDJEDHMJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-4-5-6-8-12-9-7-10-13(2,3)11-12/h6-10H,4-5,11H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium?
1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-pent-1-enyl-2H-pyridin-1-ium is sourced from PubChem (CID 123162897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).