3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride

C19H24Cl2N2S — CID 71314834

IUPAC3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])N(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C19H23ClN2S.ClH/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22;/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3;1H/i1D3,2D3,3D2,4D2;
InChIKeyXXQMDKCWUYZXOF-MFMGRUKYSA-N
MW393.45 g/mol
LogP6.10
Rot. Bonds8

About 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride

3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride (PubChem CID 71314834) has the molecular formula C19H24Cl2N2S and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
PubChem CID71314834
Molecular FormulaC19H24Cl2N2S
Molecular Weight393.45 g/mol
Exact Mass392.17
IUPAC Name3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])N(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C19H23ClN2S.ClH/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22;/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3;1H/i1D3,2D3,3D2,4D2;
InChIKeyXXQMDKCWUYZXOF-MFMGRUKYSA-N
XLogP6.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride (CID 71314834) is 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride is Cl.[2H]C([2H])([2H])C([2H])([2H])N(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride?
The InChIKey is XXQMDKCWUYZXOF-MFMGRUKYSA-N. The full InChI is InChI=1S/C19H23ClN2S.ClH/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22;/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3;1H/i1D3,2D3,3D2,4D2;.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride?
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride has a molecular weight of 393.45 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 71314834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).