(3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride

C22H22ClNS — CID 6446336

IUPAC(3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=c1\c2ccccc2sc2cccc3cccc1c32.Cl
InChIInChI=1S/C22H21NS.ClH/c1-23(2)15-7-12-17-18-10-3-4-13-20(18)24-21-14-6-9-16-8-5-11-19(17)22(16)21;/h3-6,8-14H,7,15H2,1-2H3;1H/b17-12+;
InChIKeyFDAQAIWPUSVCBT-KCUXUEJTSA-N
MW367.95 g/mol
LogP5.64
Rot. Bonds3

About (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride

(3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride (PubChem CID 6446336) has the molecular formula C22H22ClNS and a molecular weight of 367.95 g/mol. Its IUPAC name is (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride
PubChem CID6446336
Molecular FormulaC22H22ClNS
Molecular Weight367.95 g/mol
Exact Mass367.12
IUPAC Name(3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride
SMILESCN(C)CC/C=c1\c2ccccc2sc2cccc3cccc1c32.Cl
InChIInChI=1S/C22H21NS.ClH/c1-23(2)15-7-12-17-18-10-3-4-13-20(18)24-21-14-6-9-16-8-5-11-19(17)22(16)21;/h3-6,8-14H,7,15H2,1-2H3;1H/b17-12+;
InChIKeyFDAQAIWPUSVCBT-KCUXUEJTSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.95
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride?
The IUPAC name of (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride (CID 6446336) is (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride.
What is the SMILES notation for (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride?
The canonical SMILES for (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride is CN(C)CC/C=c1\c2ccccc2sc2cccc3cccc1c32.Cl.
What is the InChIKey of (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride?
The InChIKey is FDAQAIWPUSVCBT-KCUXUEJTSA-N. The full InChI is InChI=1S/C22H21NS.ClH/c1-23(2)15-7-12-17-18-10-3-4-13-20(18)24-21-14-6-9-16-8-5-11-19(17)22(16)21;/h3-6,8-14H,7,15H2,1-2H3;1H/b17-12+;.
What are the key properties of (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride?
(3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride has a molecular weight of 367.95 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N,N-dimethyl-3-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-ylidene)propan-1-amine;hydrochloride is sourced from PubChem (CID 6446336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).