3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride

C19H24ClNS — CID 13309

IUPAC3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCC1c2ccccc2CSc2ccccc21.[Cl-]
InChIInChI=1S/C19H23NS.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;/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1H
InChIKeyJUTSOXJHGGRSDY-UHFFFAOYSA-N
MW333.93 g/mol
LogP0.35
Rot. Bonds4

About 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride

3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride (PubChem CID 13309) has the molecular formula C19H24ClNS and a molecular weight of 333.93 g/mol. Its IUPAC name is 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride
PubChem CID13309
Molecular FormulaC19H24ClNS
Molecular Weight333.93 g/mol
Exact Mass333.13
IUPAC Name3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCC1c2ccccc2CSc2ccccc21.[Cl-]
InChIInChI=1S/C19H23NS.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;/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1H
InChIKeyJUTSOXJHGGRSDY-UHFFFAOYSA-N
XLogP0.35
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dothiepin
CID 3155
Dosulepin
CID 5284550
Dothiepin Hydrochloride
CID 9884029
Tedatioxetine
CID 9878913
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

Frequently Asked Questions

What is the IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
The IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride (CID 13309) is 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride.
What is the SMILES notation for 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
The canonical SMILES for 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride is C[NH+](C)CCCC1c2ccccc2CSc2ccccc21.[Cl-].
What is the InChIKey of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
The InChIKey is JUTSOXJHGGRSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS.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;/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1H.
What are the key properties of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride?
3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride has a molecular weight of 333.93 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium chloride is sourced from PubChem (CID 13309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).