methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate

C20H23NO4 — CID 10449988

IUPACmethyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(OCCCCc2ccccc2)ccc(C)[n+]1[O-]
InChIInChI=1S/C20H23NO4/c1-16-11-13-19(18(21(16)23)12-14-20(22)24-2)25-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14H,6-7,10,15H2,1-2H3/b14-12+
InChIKeyDDFCSLZSCWNPAE-WYMLVPIESA-N
MW341.41 g/mol
LogP3.22
Rot. Bonds8

About methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate

methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate (PubChem CID 10449988) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate
PubChem CID10449988
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(OCCCCc2ccccc2)ccc(C)[n+]1[O-]
InChIInChI=1S/C20H23NO4/c1-16-11-13-19(18(21(16)23)12-14-20(22)24-2)25-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14H,6-7,10,15H2,1-2H3/b14-12+
InChIKeyDDFCSLZSCWNPAE-WYMLVPIESA-N
XLogP3.22
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate (CID 10449988) is methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate is COC(=O)/C=C/c1c(OCCCCc2ccccc2)ccc(C)[n+]1[O-].
What is the InChIKey of methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate?
The InChIKey is DDFCSLZSCWNPAE-WYMLVPIESA-N. The full InChI is InChI=1S/C20H23NO4/c1-16-11-13-19(18(21(16)23)12-14-20(22)24-2)25-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14H,6-7,10,15H2,1-2H3/b14-12+.
What are the key properties of methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate?
methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate has a molecular weight of 341.41 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate is sourced from PubChem (CID 10449988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).