[(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride

C19H21BrClNS — CID 6435539

IUPAC[(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1/c2ccccc2CSc2ccc(Br)cc21.[Cl-]
InChIInChI=1S/C19H20BrNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3;1H/b17-8-;
InChIKeyHMTGDHAAHNLZGR-LIUCOPNQSA-N
MW410.81 g/mol
LogP1.03
Rot. Bonds3

About [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride

[(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (PubChem CID 6435539) has the molecular formula C19H21BrClNS and a molecular weight of 410.81 g/mol. Its IUPAC name is [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
PubChem CID6435539
Molecular FormulaC19H21BrClNS
Molecular Weight410.81 g/mol
Exact Mass409.03
IUPAC Name[(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1/c2ccccc2CSc2ccc(Br)cc21.[Cl-]
InChIInChI=1S/C19H20BrNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3;1H/b17-8-;
InChIKeyHMTGDHAAHNLZGR-LIUCOPNQSA-N
XLogP1.03
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Propanamine, 3-dibenzo[b,e]thiepin-11(6H)-ylidene-N-methyl-
CID 1715125
Northiadene HCl
CID 6433218
cis-11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride
CID 5282425
Northiaden
CID 1715123
3-dibenzo[b,e]thiepin-11(6H)-ylidene-N-methyl-1-propanamine
CID 9549645
Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, hydrochloride, hydrate (2:2:1)
CID 13309
Ethanamine, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)thio)-N,N-dimethyl-, hydrochloride
CID 51752
Dibenz(b,e)thiepin, 6,11-dihydro-2-bromo-11-(3-(dimethylamino)-1-propyl)-, hydrochloride
CID 3032362
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)propylamine, N,N-dimethyl-2-fluoro-, hydrochloride
CID 6433523
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)propylamine, N,N,4-trimethyl-, hydrochloride
CID 6435048
1-Propanamine, 3-(2-bromo-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (E)-
CID 6437350
Thioxanthene, 2-bromo-9-(3-(dimethylamino)propylidene), hydrochloride, (Z)-
CID 6437630

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The IUPAC name of [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (CID 6435539) is [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.
What is the SMILES notation for [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The canonical SMILES for [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is C[NH+](C)CC/C=C1/c2ccccc2CSc2ccc(Br)cc21.[Cl-].
What is the InChIKey of [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The InChIKey is HMTGDHAAHNLZGR-LIUCOPNQSA-N. The full InChI is InChI=1S/C19H20BrNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3;1H/b17-8-;.
What are the key properties of [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
[(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride has a molecular weight of 410.81 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is sourced from PubChem (CID 6435539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).