2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene

C14H17N2+ — CID 123447916

IUPAC2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene
SMILESC=[N+]1CCCC=C1C/C1=N/CCC=C=C=C1
InChIInChI=1S/C14H17N2/c1-16-11-7-5-9-14(16)12-13-8-4-2-3-6-10-15-13/h3,8-9H,1,5-7,10-12H2/q+1/b8-3-,15-13+
InChIKeyLXOWXOZORTWTML-WYGPHOGPSA-N
MW213.30 g/mol
LogP2.48
Rot. Bonds2

About 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene

2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene (PubChem CID 123447916) has the molecular formula C14H17N2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene.

Molecular Properties

Compound Name2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene
PubChem CID123447916
Molecular FormulaC14H17N2+
Molecular Weight213.30 g/mol
Exact Mass213.14
IUPAC Name2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene
SMILESC=[N+]1CCCC=C1C/C1=N/CCC=C=C=C1
InChIInChI=1S/C14H17N2/c1-16-11-7-5-9-14(16)12-13-8-4-2-3-6-10-15-13/h3,8-9H,1,5-7,10-12H2/q+1/b8-3-,15-13+
InChIKeyLXOWXOZORTWTML-WYGPHOGPSA-N
XLogP2.48
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-dimethylindiganyl-N-ethyl-5-ethyliminohept-3-en-3-amine
CID 166498026
(Z)-N-diethylindiganyl-N-ethyl-5-ethyliminohept-3-en-3-amine
CID 166498070
(Z)-N-dimethylgallanyl-N-propyl-5-propyliminohept-3-en-3-amine
CID 166498096
(Z)-N-diethylgallanyl-N-ethyl-5-ethyliminohept-3-en-3-amine
CID 166498100
(Z)-N-dimethylindiganyl-N-propyl-5-propyliminohept-3-en-3-amine
CID 166498127
(Z)-N-dimethylgallanyl-N-ethyl-5-ethyliminohept-3-en-3-amine
CID 166498130
(Z)-N,N-dimethyl-5-methyliminohept-3-en-3-amine
CID 167212068

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene?
The IUPAC name of 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene (CID 123447916) is 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene.
What is the SMILES notation for 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene?
The canonical SMILES for 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene is C=[N+]1CCCC=C1C/C1=N/CCC=C=C=C1.
What is the InChIKey of 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene?
The InChIKey is LXOWXOZORTWTML-WYGPHOGPSA-N. The full InChI is InChI=1S/C14H17N2/c1-16-11-7-5-9-14(16)12-13-8-4-2-3-6-10-15-13/h3,8-9H,1,5-7,10-12H2/q+1/b8-3-,15-13+.
What are the key properties of 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene?
2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene has a molecular weight of 213.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylidene-3,4-dihydro-2H-pyridin-1-ium-6-yl)methyl]-1-azacycloocta-1,3,4,5-tetraene is sourced from PubChem (CID 123447916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).