3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate

C23H29N2O2S+ — CID 58077950

IUPAC3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate
SMILESCc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc[n+]1CCCOC(=O)CS
InChIInChI=1S/C23H28N2O2S/c1-19-17-21(11-15-24(19)14-4-16-27-23(26)18-28)6-5-20-7-9-22(10-8-20)25-12-2-3-13-25/h5-11,15,17H,2-4,12-14,16,18H2,1H3/p+1
InChIKeyRBSGLNBDQWNFAJ-UHFFFAOYSA-O
MW397.56 g/mol
LogP3.92
Rot. Bonds8

About 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate

3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate (PubChem CID 58077950) has the molecular formula C23H29N2O2S+ and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate.

Molecular Properties

Compound Name3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate
PubChem CID58077950
Molecular FormulaC23H29N2O2S+
Molecular Weight397.56 g/mol
Exact Mass397.19
IUPAC Name3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate
SMILESCc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc[n+]1CCCOC(=O)CS
InChIInChI=1S/C23H28N2O2S/c1-19-17-21(11-15-24(19)14-4-16-27-23(26)18-28)6-5-20-7-9-22(10-8-20)25-12-2-3-13-25/h5-11,15,17H,2-4,12-14,16,18H2,1H3/p+1
InChIKeyRBSGLNBDQWNFAJ-UHFFFAOYSA-O
XLogP3.92
TPSA33.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate?
The IUPAC name of 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate (CID 58077950) is 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate.
What is the SMILES notation for 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate?
The canonical SMILES for 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate is Cc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc[n+]1CCCOC(=O)CS.
What is the InChIKey of 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate?
The InChIKey is RBSGLNBDQWNFAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O2S/c1-19-17-21(11-15-24(19)14-4-16-27-23(26)18-28)6-5-20-7-9-22(10-8-20)25-12-2-3-13-25/h5-11,15,17H,2-4,12-14,16,18H2,1H3/p+1.
What are the key properties of 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate?
3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate has a molecular weight of 397.56 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-sulfanylacetate is sourced from PubChem (CID 58077950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).