dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate

C24H31N2O2S2+ — CID 88945408

IUPACdithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2CCCC(=O)OC2CCCSSC2)cc1
InChIInChI=1S/C24H31N2O2S2/c1-25(2)21-13-10-20(11-14-21)12-15-22-7-3-4-16-26(22)17-5-9-24(27)28-23-8-6-18-29-30-19-23/h3-4,7,10-16,23H,5-6,8-9,17-19H2,1-2H3/q+1
InChIKeyVHKOPXRUDZGVBZ-UHFFFAOYSA-N
MW443.66 g/mol
LogP5.08
Rot. Bonds8

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

dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate (PubChem CID 88945408) has the molecular formula C24H31N2O2S2+ and a molecular weight of 443.66 g/mol. Its IUPAC name is dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate.

Molecular Properties

Compound Namedithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
PubChem CID88945408
Molecular FormulaC24H31N2O2S2+
Molecular Weight443.66 g/mol
Exact Mass443.18
IUPAC Namedithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2CCCC(=O)OC2CCCSSC2)cc1
InChIInChI=1S/C24H31N2O2S2/c1-25(2)21-13-10-20(11-14-21)12-15-22-7-3-4-16-26(22)17-5-9-24(27)28-23-8-6-18-29-30-19-23/h3-4,7,10-16,23H,5-6,8-9,17-19H2,1-2H3/q+1
InChIKeyVHKOPXRUDZGVBZ-UHFFFAOYSA-N
XLogP5.08
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
The IUPAC name of dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate (CID 88945408) is dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate.
What is the SMILES notation for dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
The canonical SMILES for dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate is CN(C)c1ccc(/C=C/c2cccc[n+]2CCCC(=O)OC2CCCSSC2)cc1.
What is the InChIKey of dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
The InChIKey is VHKOPXRUDZGVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O2S2/c1-25(2)21-13-10-20(11-14-21)12-15-22-7-3-4-16-26(22)17-5-9-24(27)28-23-8-6-18-29-30-19-23/h3-4,7,10-16,23H,5-6,8-9,17-19H2,1-2H3/q+1.
What are the key properties of dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate has a molecular weight of 443.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate is sourced from PubChem (CID 88945408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).