methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate

C18H20N2O4+2 — CID 129010816

IUPACmethyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H20N2O4/c1-23-17(21)15-5-11-19(12-6-15)9-3-4-10-20-13-7-16(8-14-20)18(22)24-2/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+
InChIKeyCSUZSOGAFYBSCR-ONEGZZNKSA-N
MW328.37 g/mol
LogP1.09
Rot. Bonds6

About methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate

methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate (PubChem CID 129010816) has the molecular formula C18H20N2O4+2 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate
PubChem CID129010816
Molecular FormulaC18H20N2O4+2
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H20N2O4/c1-23-17(21)15-5-11-19(12-6-15)9-3-4-10-20-13-7-16(8-14-20)18(22)24-2/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+
InChIKeyCSUZSOGAFYBSCR-ONEGZZNKSA-N
XLogP1.09
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate with MolForge

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Related Compounds

CID 15291
CID 15291
CID 227085
CID 227085
CID 70984
CID 70984
CID 85607
CID 85607
CID 81529
CID 81529
CID 236636
CID 236636
CID 4782638
CID 4782638
CID 571889
CID 571889
CID 12005536
CID 12005536
CID 2762942
CID 2762942
CID 83769
CID 83769
CID 517813
CID 517813

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate (CID 129010816) is methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate is COC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate?
The InChIKey is CSUZSOGAFYBSCR-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-17(21)15-5-11-19(12-6-15)9-3-4-10-20-13-7-16(8-14-20)18(22)24-2/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+.
What are the key properties of methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate?
methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-4-(4-methoxycarbonylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 129010816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).