butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate

C21H27N2O2+ — CID 18940253

IUPACbutyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate
SMILESCCCCOC(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H27N2O2/c1-4-5-16-25-21(24)17-23-14-12-19(13-15-23)7-6-18-8-10-20(11-9-18)22(2)3/h6-15H,4-5,16-17H2,1-3H3/q+1
InChIKeyLCSRBKOMCVKRSV-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.55
Rot. Bonds8

About butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate

butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate (PubChem CID 18940253) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate
PubChem CID18940253
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Namebutyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate
SMILESCCCCOC(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H27N2O2/c1-4-5-16-25-21(24)17-23-14-12-19(13-15-23)7-6-18-8-10-20(11-9-18)22(2)3/h6-15H,4-5,16-17H2,1-3H3/q+1
InChIKeyLCSRBKOMCVKRSV-UHFFFAOYSA-N
XLogP3.55
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate?
The IUPAC name of butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate (CID 18940253) is butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate?
The canonical SMILES for butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate is CCCCOC(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate?
The InChIKey is LCSRBKOMCVKRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O2/c1-4-5-16-25-21(24)17-23-14-12-19(13-15-23)7-6-18-8-10-20(11-9-18)22(2)3/h6-15H,4-5,16-17H2,1-3H3/q+1.
What are the key properties of butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate?
butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate has a molecular weight of 339.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 18940253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).