5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine

C18H22ClN3S — CID 620919

IUPAC5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine
SMILESCCNc1cc2c(cc1C)N=c1cc(C)c(NCC)cc1=S2Cl
InChIInChI=1S/C18H22ClN3S/c1-5-20-13-9-17-15(7-11(13)3)22-16-8-12(4)14(21-6-2)10-18(16)23(17)19/h7-10,20-21H,5-6H2,1-4H3
InChIKeyCSYVFKVWBJRGPI-UHFFFAOYSA-N
MW347.92 g/mol
LogP5.16
Rot. Bonds4

About 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine

5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine (PubChem CID 620919) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine.

Molecular Properties

Compound Name5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine
PubChem CID620919
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine
SMILESCCNc1cc2c(cc1C)N=c1cc(C)c(NCC)cc1=S2Cl
InChIInChI=1S/C18H22ClN3S/c1-5-20-13-9-17-15(7-11(13)3)22-16-8-12(4)14(21-6-2)10-18(16)23(17)19/h7-10,20-21H,5-6H2,1-4H3
InChIKeyCSYVFKVWBJRGPI-UHFFFAOYSA-N
XLogP5.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.92
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine?
The IUPAC name of 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine (CID 620919) is 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine.
What is the SMILES notation for 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine?
The canonical SMILES for 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine is CCNc1cc2c(cc1C)N=c1cc(C)c(NCC)cc1=S2Cl.
What is the InChIKey of 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine?
The InChIKey is CSYVFKVWBJRGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3S/c1-5-20-13-9-17-15(7-11(13)3)22-16-8-12(4)14(21-6-2)10-18(16)23(17)19/h7-10,20-21H,5-6H2,1-4H3.
What are the key properties of 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine?
5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine has a molecular weight of 347.92 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine is sourced from PubChem (CID 620919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).