[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride

C19H22ClNS — CID 5282425

IUPAC[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1/c2ccccc2CSc2ccccc21.[Cl-]
InChIInChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;
InChIKeyXUPZAARQDNSRJB-CULRIWENSA-N
MW331.91 g/mol
LogP0.26
Rot. Bonds3

About [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride

[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (PubChem CID 5282425) has the molecular formula C19H22ClNS and a molecular weight of 331.91 g/mol. Its IUPAC name is [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
PubChem CID5282425
Molecular FormulaC19H22ClNS
Molecular Weight331.91 g/mol
Exact Mass331.12
IUPAC Name[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1/c2ccccc2CSc2ccccc21.[Cl-]
InChIInChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;
InChIKeyXUPZAARQDNSRJB-CULRIWENSA-N
XLogP0.26
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Dothiepin
CID 3155
Dosulepin
CID 5284550
Dothiepin Hydrochloride
CID 9884029
Dothiepin, Z-
CID 5282426
2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
CID 46233381
cis-Dothiepin hydrochloride
CID 6420022
Piperidine, 4-(dibenzo(b,e)thiepin-6(11H)-ylidene)-1-methyl-, hydrochloride
CID 121108
2-[(4-Butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
CID 13484
Dothiepin sulfoxide
CID 5365233
3-(2,9-difluorodibenzo[b,e]thiepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine
CID 826543
N-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-N-methyl-N-(2-propynyl)amine
CID 9549708
(3Z)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 826587

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The IUPAC name of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (CID 5282425) is [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.
What is the SMILES notation for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The canonical SMILES for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is C[NH+](C)CC/C=C1/c2ccccc2CSc2ccccc21.[Cl-].
What is the InChIKey of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The InChIKey is XUPZAARQDNSRJB-CULRIWENSA-N. The full InChI is InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;.
What are the key properties of [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride has a molecular weight of 331.91 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is sourced from PubChem (CID 5282425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).