1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium

C12H19NO2 — CID 91452755

IUPAC1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILES[CH2-][NH+]1CCC(C=COC)=C(C=COC)C1
InChIInChI=1S/C12H19NO2/c1-13-7-4-11(5-8-14-2)12(10-13)6-9-15-3/h5-6,8-9,13H,1,4,7,10H2,2-3H3
InChIKeyAGVVTONBJZLOAN-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.68
Rot. Bonds4

About 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium

1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 91452755) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID91452755
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILES[CH2-][NH+]1CCC(C=COC)=C(C=COC)C1
InChIInChI=1S/C12H19NO2/c1-13-7-4-11(5-8-14-2)12(10-13)6-9-15-3/h5-6,8-9,13H,1,4,7,10H2,2-3H3
InChIKeyAGVVTONBJZLOAN-UHFFFAOYSA-N
XLogP0.68
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-methanidyl-4,5-bis[(E)-2-methoxyethenyl]-1,2,3,6-tetrahydropyridin-1-ium
CID 57762744
4,5-bis[(E)-2-methoxyethenyl]-1,2,3,6-tetrahydropyridine
CID 89122699
ethane;(E)-2-[5-[(E)-2-methoxyethenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethenol
CID 141975444
4,5-bis[(E)-2-methoxyethenyl]-1,2,3,6-tetrahydropyridine;ethane
CID 141975567
ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
CID 142929004
2-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 144387401
N-methyl-2-(oxepin-4-yl)ethanamine
CID 156063341
4-ethenyl-5-[(E)-2-ethoxyprop-1-enyl]-1,2,3,6-tetrahydropyridine
CID 156339978
N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine
CID 164861324
N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine
CID 165142320
N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen
CID 165142369
(2Z)-2-ethyl-N-[(E)-3-methoxyprop-2-enyl]-4-methylpenta-2,4-dien-1-amine
CID 166850487

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium (CID 91452755) is 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium is [CH2-][NH+]1CCC(C=COC)=C(C=COC)C1.
What is the InChIKey of 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is AGVVTONBJZLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-13-7-4-11(5-8-14-2)12(10-13)6-9-15-3/h5-6,8-9,13H,1,4,7,10H2,2-3H3.
What are the key properties of 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium?
1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 209.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 91452755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).