3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride

C21H26ClNOS — CID 15945629

IUPAC3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride
SMILESCN(CC/C=C1/c2ccccc2CSc2ccccc21)CCCO.Cl
InChIInChI=1S/C21H25NOS.ClH/c1-22(14-7-15-23)13-6-11-19-18-9-3-2-8-17(18)16-24-21-12-5-4-10-20(19)21;/h2-5,8-12,23H,6-7,13-16H2,1H3;1H/b19-11-;
InChIKeyHEGVNUPRTNFRIB-XHFAFUTOSA-N
MW375.97 g/mol
LogP4.85
Rot. Bonds6

About 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride

3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride (PubChem CID 15945629) has the molecular formula C21H26ClNOS and a molecular weight of 375.97 g/mol. Its IUPAC name is 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride
PubChem CID15945629
Molecular FormulaC21H26ClNOS
Molecular Weight375.97 g/mol
Exact Mass375.14
IUPAC Name3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride
SMILESCN(CC/C=C1/c2ccccc2CSc2ccccc21)CCCO.Cl
InChIInChI=1S/C21H25NOS.ClH/c1-22(14-7-15-23)13-6-11-19-18-9-3-2-8-17(18)16-24-21-12-5-4-10-20(19)21;/h2-5,8-12,23H,6-7,13-16H2,1H3;1H/b19-11-;
InChIKeyHEGVNUPRTNFRIB-XHFAFUTOSA-N
XLogP4.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.97
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride?
The IUPAC name of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride (CID 15945629) is 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride is CN(CC/C=C1/c2ccccc2CSc2ccccc21)CCCO.Cl.
What is the InChIKey of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride?
The InChIKey is HEGVNUPRTNFRIB-XHFAFUTOSA-N. The full InChI is InChI=1S/C21H25NOS.ClH/c1-22(14-7-15-23)13-6-11-19-18-9-3-2-8-17(18)16-24-21-12-5-4-10-20(19)21;/h2-5,8-12,23H,6-7,13-16H2,1H3;1H/b19-11-;.
What are the key properties of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride?
3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride has a molecular weight of 375.97 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol;hydrochloride is sourced from PubChem (CID 15945629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).