dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride

C20H24ClNS — CID 6435048

IUPACdimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride
SMILESCc1cccc2c1SCc1ccccc1/C2=C/CC[NH+](C)C.[Cl-]
InChIInChI=1S/C20H23NS.ClH/c1-15-8-6-11-19-18(12-7-13-21(2)3)17-10-5-4-9-16(17)14-22-20(15)19;/h4-6,8-12H,7,13-14H2,1-3H3;1H/b18-12-;
InChIKeyDRYJJUVCTURHMH-UWRQUICRSA-N
MW345.94 g/mol
LogP0.57
Rot. Bonds3

About dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride

dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride (PubChem CID 6435048) has the molecular formula C20H24ClNS and a molecular weight of 345.94 g/mol. Its IUPAC name is dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride
PubChem CID6435048
Molecular FormulaC20H24ClNS
Molecular Weight345.94 g/mol
Exact Mass345.13
IUPAC Namedimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride
SMILESCc1cccc2c1SCc1ccccc1/C2=C/CC[NH+](C)C.[Cl-]
InChIInChI=1S/C20H23NS.ClH/c1-15-8-6-11-19-18(12-7-13-21(2)3)17-10-5-4-9-16(17)14-22-20(15)19;/h4-6,8-12H,7,13-14H2,1-3H3;1H/b18-12-;
InChIKeyDRYJJUVCTURHMH-UWRQUICRSA-N
XLogP0.57
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium 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

CID 3155
CID 3155
CID 5284550
CID 5284550
CID 9884029
CID 9884029
CID 5282426
CID 5282426
CID 20980871
CID 20980871
CID 46233381
CID 46233381
CID 6420022
CID 6420022
CID 121108
CID 121108
CID 13484
CID 13484
CID 5365233
CID 5365233
CID 826543
CID 826543
CID 9549708
CID 9549708

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride?
The IUPAC name of dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride (CID 6435048) is dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride.
What is the SMILES notation for dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride?
The canonical SMILES for dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride is Cc1cccc2c1SCc1ccccc1/C2=C/CC[NH+](C)C.[Cl-].
What is the InChIKey of dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride?
The InChIKey is DRYJJUVCTURHMH-UWRQUICRSA-N. The full InChI is InChI=1S/C20H23NS.ClH/c1-15-8-6-11-19-18(12-7-13-21(2)3)17-10-5-4-9-16(17)14-22-20(15)19;/h4-6,8-12H,7,13-14H2,1-3H3;1H/b18-12-;.
What are the key properties of dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride?
dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride has a molecular weight of 345.94 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3Z)-3-(4-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium chloride is sourced from PubChem (CID 6435048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).