5-pyridin-1-ium-1-yl-2H-azepine

C11H11N2+ — CID 142986000

IUPAC5-pyridin-1-ium-1-yl-2H-azepine
SMILESC1=CC([n+]2ccccc2)=CC=NC1
InChIInChI=1S/C11H11N2/c1-2-9-13(10-3-1)11-5-4-7-12-8-6-11/h1-6,8-10H,7H2/q+1
InChIKeyGQLNUBMQGHPKCP-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.46
Rot. Bonds1

About 5-pyridin-1-ium-1-yl-2H-azepine

5-pyridin-1-ium-1-yl-2H-azepine (PubChem CID 142986000) has the molecular formula C11H11N2+ and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-pyridin-1-ium-1-yl-2H-azepine.

Molecular Properties

Compound Name5-pyridin-1-ium-1-yl-2H-azepine
PubChem CID142986000
Molecular FormulaC11H11N2+
Molecular Weight171.22 g/mol
Exact Mass171.09
IUPAC Name5-pyridin-1-ium-1-yl-2H-azepine
SMILESC1=CC([n+]2ccccc2)=CC=NC1
InChIInChI=1S/C11H11N2/c1-2-9-13(10-3-1)11-5-4-7-12-8-6-11/h1-6,8-10H,7H2/q+1
InChIKeyGQLNUBMQGHPKCP-UHFFFAOYSA-N
XLogP1.46
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.46
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

5-phenyl-2H-azepine
CID 139394542
6-methyl-2,3-dihydroazocine
CID 123702190
1-[(10bS,10cS)-10b,10c-dimethyl-7-pyridin-1-ium-1-yl-4,5-dihydropyren-2-yl]pyridin-1-ium
CID 102586963
2H-3-benzazepine;dihydrate;dihydrochloride
CID 159261950
1-phenylpyridin-1-ium hydroxide
CID 67296356
2-pyridin-1-ium-1-ylphenolate
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(Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine
CID 155585082
(2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene
CID 171102527
benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole
CID 157346245
2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
CID 44662651
5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole
CID 131979260
3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine
CID 67703617

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-1-ium-1-yl-2H-azepine?
The IUPAC name of 5-pyridin-1-ium-1-yl-2H-azepine (CID 142986000) is 5-pyridin-1-ium-1-yl-2H-azepine.
What is the SMILES notation for 5-pyridin-1-ium-1-yl-2H-azepine?
The canonical SMILES for 5-pyridin-1-ium-1-yl-2H-azepine is C1=CC([n+]2ccccc2)=CC=NC1.
What is the InChIKey of 5-pyridin-1-ium-1-yl-2H-azepine?
The InChIKey is GQLNUBMQGHPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2/c1-2-9-13(10-3-1)11-5-4-7-12-8-6-11/h1-6,8-10H,7H2/q+1.
What are the key properties of 5-pyridin-1-ium-1-yl-2H-azepine?
5-pyridin-1-ium-1-yl-2H-azepine has a molecular weight of 171.22 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-1-ium-1-yl-2H-azepine is sourced from PubChem (CID 142986000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).