(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C19H22ClNS — CID 6420022

IUPAC(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(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
LogP5.10
Rot. Bonds3

About (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6420022) 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)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6420022
Molecular FormulaC19H22ClNS
Molecular Weight331.91 g/mol
Exact Mass331.12
IUPAC Name(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(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
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.91
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6420022) is (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
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)-N,N-dimethylpropan-1-amine;hydrochloride?
(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 331.91 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6420022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).