3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine

C17H19ClN2S — CID 46199073

IUPAC3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Sc1c([2H])c([2H])c(Cl)c([2H])c1N2C([2H])([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/i1D3,2D3,3D,4D,5D2,6D,7D,8D,9D,10D2,11D2,12D
InChIKeyZPEIMTDSQAKGNT-DSXKFZJISA-N
MW337.99 g/mol
LogP4.89
Rot. Bonds6

About 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine

3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine (PubChem CID 46199073) has the molecular formula C17H19ClN2S and a molecular weight of 337.99 g/mol. Its IUPAC name is 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine
PubChem CID46199073
Molecular FormulaC17H19ClN2S
Molecular Weight337.99 g/mol
Exact Mass337.22
IUPAC Name3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Sc1c([2H])c([2H])c(Cl)c([2H])c1N2C([2H])([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/i1D3,2D3,3D,4D,5D2,6D,7D,8D,9D,10D2,11D2,12D
InChIKeyZPEIMTDSQAKGNT-DSXKFZJISA-N
XLogP4.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.99
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine with MolForge

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Related Compounds

3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
CID 46198787
2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]propyl]phenothiazine
CID 45280559
2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine
CID 45280504
10-[3-[bis(trideuteriomethyl)amino]propyl]-8-chlorophenothiazin-3-ol;hydrochloride
CID 139024765
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
(9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[1,2,2,3,3-pentadeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]propylidene]thioxanthene-2-sulfonamide
CID 45111281
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
CID 71314834
(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 162642813
10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-ol
CID 57369155
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
N-methyl-1-phenothiazin-10-yl-N-(trideuteriomethyl)propan-2-amine
CID 46219426
3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
CID 162641277

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine?
The IUPAC name of 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine (CID 46199073) is 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])Sc1c([2H])c([2H])c(Cl)c([2H])c1N2C([2H])([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine?
The InChIKey is ZPEIMTDSQAKGNT-DSXKFZJISA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/i1D3,2D3,3D,4D,5D2,6D,7D,8D,9D,10D2,11D2,12D.
What are the key properties of 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine?
3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine has a molecular weight of 337.99 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 46199073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).