3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium

C13H19N2+ — CID 91804573

IUPAC3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium
SMILESC=C=C=CC=C/[N+]1=C(\C)NCCCCC1
InChIInChI=1S/C13H18N2/c1-3-4-5-8-11-15-12-9-6-7-10-14-13(15)2/h5,8,11H,1,6-7,9-10,12H2,2H3/p+1/b11-8?,14-13-
InChIKeyFMWIEQUZXWABOH-GBDBWQPRSA-O
MW203.31 g/mol
LogP2.20
Rot. Bonds2

About 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium

3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium (PubChem CID 91804573) has the molecular formula C13H19N2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium.

Molecular Properties

Compound Name3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium
PubChem CID91804573
Molecular FormulaC13H19N2+
Molecular Weight203.31 g/mol
Exact Mass203.15
IUPAC Name3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium
SMILESC=C=C=CC=C/[N+]1=C(\C)NCCCCC1
InChIInChI=1S/C13H18N2/c1-3-4-5-8-11-15-12-9-6-7-10-14-13(15)2/h5,8,11H,1,6-7,9-10,12H2,2H3/p+1/b11-8?,14-13-
InChIKeyFMWIEQUZXWABOH-GBDBWQPRSA-O
XLogP2.20
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium with MolForge

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Related Compounds

1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748
2-pentyl-1H-1,3-diazepine
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2-butyl-1-ethyl-1H-imidazol-1-ium chloride
CID 68448346
1,2-dibutyl-1H-imidazol-1-ium bromide
CID 69059001
1-hexyl-2-methyl-1H-imidazol-1-ium chloride
CID 89895572
1-hexyl-2-methyl-1H-imidazol-1-ium bromide
CID 89895587
2-butyl-1-ethyl-1H-imidazol-1-ium iodide
CID 117643340
1-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-amine
CID 141866281
1,2-dipentyl-1H-imidazol-1-ium
CID 148243786
1,2-dibutyl-1H-imidazol-1-ium
CID 148246319
1-hexyl-2,4-dimethyl-1H-imidazol-1-ium
CID 154128990
N-[(1Z)-buta-1,3-dienyl]-N'-[4-(methylamino)butyl]ethanimidamide
CID 145584803

Frequently Asked Questions

What is the IUPAC name of 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium?
The IUPAC name of 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium (CID 91804573) is 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium.
What is the SMILES notation for 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium?
The canonical SMILES for 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium is C=C=C=CC=C/[N+]1=C(\C)NCCCCC1.
What is the InChIKey of 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium?
The InChIKey is FMWIEQUZXWABOH-GBDBWQPRSA-O. The full InChI is InChI=1S/C13H18N2/c1-3-4-5-8-11-15-12-9-6-7-10-14-13(15)2/h5,8,11H,1,6-7,9-10,12H2,2H3/p+1/b11-8?,14-13-.
What are the key properties of 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium?
3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium has a molecular weight of 203.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium is sourced from PubChem (CID 91804573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).