1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride

C28H30ClNS — CID 6444658

IUPAC1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride
SMILESC(\CCN1CCC(c2ccccc2)CC1)=C1\c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C28H29NS.ClH/c1-2-9-22(10-3-1)23-16-19-29(20-17-23)18-8-14-26-25-12-5-4-11-24(25)21-30-28-15-7-6-13-27(26)28;/h1-7,9-15,23H,8,16-21H2;1H/b26-14+;
InChIKeyCRKUFHOTUCIYJU-BCUBJXSGSA-N
MW448.08 g/mol
LogP7.42
Rot. Bonds4

About 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride

1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride (PubChem CID 6444658) has the molecular formula C28H30ClNS and a molecular weight of 448.08 g/mol. Its IUPAC name is 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Name1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride
PubChem CID6444658
Molecular FormulaC28H30ClNS
Molecular Weight448.08 g/mol
Exact Mass447.18
IUPAC Name1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride
SMILESC(\CCN1CCC(c2ccccc2)CC1)=C1\c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C28H29NS.ClH/c1-2-9-22(10-3-1)23-16-19-29(20-17-23)18-8-14-26-25-12-5-4-11-24(25)21-30-28-15-7-6-13-27(26)28;/h1-7,9-15,23H,8,16-21H2;1H/b26-14+;
InChIKeyCRKUFHOTUCIYJU-BCUBJXSGSA-N
XLogP7.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.08
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride?
The IUPAC name of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride (CID 6444658) is 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride.
What is the SMILES notation for 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride?
The canonical SMILES for 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride is C(\CCN1CCC(c2ccccc2)CC1)=C1\c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride?
The InChIKey is CRKUFHOTUCIYJU-BCUBJXSGSA-N. The full InChI is InChI=1S/C28H29NS.ClH/c1-2-9-22(10-3-1)23-16-19-29(20-17-23)18-8-14-26-25-12-5-4-11-24(25)21-30-28-15-7-6-13-27(26)28;/h1-7,9-15,23H,8,16-21H2;1H/b26-14+;.
What are the key properties of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride?
1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride has a molecular weight of 448.08 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-phenylpiperidine;hydrochloride is sourced from PubChem (CID 6444658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).