5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium

C12H19N2+ — CID 123870333

IUPAC5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium
SMILESCC1=C2NCCC/C2=[N+](\C)C=CCC1
InChIInChI=1S/C12H19N2/c1-10-6-3-4-9-14(2)11-7-5-8-13-12(10)11/h4,9,13H,3,5-8H2,1-2H3/q+1/b9-4?,12-10?,14-11-
InChIKeyYZSWLMOSQONAQJ-CDXJNETNSA-N
MW191.30 g/mol
LogP2.03
Rot. Bonds

About 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium

5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium (PubChem CID 123870333) has the molecular formula C12H19N2+ and a molecular weight of 191.30 g/mol. Its IUPAC name is 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium.

Molecular Properties

Compound Name5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium
PubChem CID123870333
Molecular FormulaC12H19N2+
Molecular Weight191.30 g/mol
Exact Mass191.15
IUPAC Name5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium
SMILESCC1=C2NCCC/C2=[N+](\C)C=CCC1
InChIInChI=1S/C12H19N2/c1-10-6-3-4-9-14(2)11-7-5-8-13-12(10)11/h4,9,13H,3,5-8H2,1-2H3/q+1/b9-4?,12-10?,14-11-
InChIKeyYZSWLMOSQONAQJ-CDXJNETNSA-N
XLogP2.03
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium with MolForge

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Related Compounds

(4Z)-4-(2-fluorobutylidene)-N-methylpiperidin-3-imine
CID 123919585
1-(6-But-1-en-2-yl-2,3-dihydropyridin-5-yl)piperazine
CID 117852720
(4Z)-4-ethylidene-N-methylpiperidin-3-imine
CID 123514205
7-Piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine
CID 123779829
2-[(4Z)-3,6-dihydroazocin-2-yl]-N-methylethanamine
CID 135244701
ethane;3-methyl-6,7,8,9-tetrahydro-4H-pyrido[4,3-b]azepine
CID 141929412
(4Z)-N-ethenyl-4-ethylidene-1-methylpiperidin-3-imine;methane
CID 142162049
(2Z)-2-butan-2-ylidene-N-[(Z)-prop-1-enyl]piperidin-3-imine
CID 142833341
N-[[(3E)-4-methylidene-3-prop-2-enylidene-2-pyridinyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 143113282
(3Z)-N-ethenyl-3-ethylidene-1-methylpiperidin-4-imine
CID 143453432
2-methylidene-N-[(Z)-prop-1-enyl]piperidin-3-imine
CID 143498553
3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine
CID 143721682

Frequently Asked Questions

What is the IUPAC name of 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium?
The IUPAC name of 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium (CID 123870333) is 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium.
What is the SMILES notation for 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium?
The canonical SMILES for 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium is CC1=C2NCCC/C2=[N+](\C)C=CCC1.
What is the InChIKey of 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium?
The InChIKey is YZSWLMOSQONAQJ-CDXJNETNSA-N. The full InChI is InChI=1S/C12H19N2/c1-10-6-3-4-9-14(2)11-7-5-8-13-12(10)11/h4,9,13H,3,5-8H2,1-2H3/q+1/b9-4?,12-10?,14-11-.
What are the key properties of 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium?
5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium has a molecular weight of 191.30 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium is sourced from PubChem (CID 123870333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).