4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride

C28H30Cl2N2S — CID 173346943

IUPAC4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(C=CCN2CCC(=S3C=c4ccccc4=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C28H28N2S.2ClH/c29-26-13-11-22(12-14-26)6-5-17-30-18-15-27(16-19-30)31-21-25-9-2-1-7-23(25)20-24-8-3-4-10-28(24)31;;/h1-14,20-21H,15-19,29H2;2*1H
InChIKeyHPMSAKKMRNLUSN-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.30
Rot. Bonds3

About 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride

4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride (PubChem CID 173346943) has the molecular formula C28H30Cl2N2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride
PubChem CID173346943
Molecular FormulaC28H30Cl2N2S
Molecular Weight497.54 g/mol
Exact Mass496.15
IUPAC Name4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(C=CCN2CCC(=S3C=c4ccccc4=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C28H28N2S.2ClH/c29-26-13-11-22(12-14-26)6-5-17-30-18-15-27(16-19-30)31-21-25-9-2-1-7-23(25)20-24-8-3-4-10-28(24)31;;/h1-14,20-21H,15-19,29H2;2*1H
InChIKeyHPMSAKKMRNLUSN-UHFFFAOYSA-N
XLogP5.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride?
The IUPAC name of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride (CID 173346943) is 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride?
The canonical SMILES for 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride is Cl.Cl.Nc1ccc(C=CCN2CCC(=S3C=c4ccccc4=Cc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride?
The InChIKey is HPMSAKKMRNLUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2S.2ClH/c29-26-13-11-22(12-14-26)6-5-17-30-18-15-27(16-19-30)31-21-25-9-2-1-7-23(25)20-24-8-3-4-10-28(24)31;;/h1-14,20-21H,15-19,29H2;2*1H.
What are the key properties of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride?
4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride has a molecular weight of 497.54 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride is sourced from PubChem (CID 173346943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).