1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane

C38H54N6O7S4 — CID 165038110

IUPAC1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane
SMILESC.C.CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.C[NH+](C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C18H21N3OS.C16H19N3S.C2H6O6S2.2CH4/c1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;3-9(4,5)1-2-10(6,7)8;;/h6-11H,1-5H3;5-10,17H,1-4H3;1-2H2,(H,3,4,5)(H,6,7,8);2*1H4
InChIKeyNRXDBXZDKDRXFB-UHFFFAOYSA-N
MW835.15 g/mol
LogP4.76
Rot. Bonds7

About 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane

1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane (PubChem CID 165038110) has the molecular formula C38H54N6O7S4 and a molecular weight of 835.15 g/mol. Its IUPAC name is 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane.

Molecular Properties

Compound Name1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane
PubChem CID165038110
Molecular FormulaC38H54N6O7S4
Molecular Weight835.15 g/mol
Exact Mass834.29
IUPAC Name1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane
SMILESC.C.CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.C[NH+](C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C18H21N3OS.C16H19N3S.C2H6O6S2.2CH4/c1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;3-9(4,5)1-2-10(6,7)8;;/h6-11H,1-5H3;5-10,17H,1-4H3;1-2H2,(H,3,4,5)(H,6,7,8);2*1H4
InChIKeyNRXDBXZDKDRXFB-UHFFFAOYSA-N
XLogP4.76
TPSA162.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.15
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane?
The IUPAC name of 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane (CID 165038110) is 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane.
What is the SMILES notation for 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane?
The canonical SMILES for 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane is C.C.CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.C[NH+](C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2.O=S(=O)([O-])CCS(=O)(=O)[O-].
What is the InChIKey of 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane?
The InChIKey is NRXDBXZDKDRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.C16H19N3S.C2H6O6S2.2CH4/c1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;3-9(4,5)1-2-10(6,7)8;;/h6-11H,1-5H3;5-10,17H,1-4H3;1-2H2,(H,3,4,5)(H,6,7,8);2*1H4.
What are the key properties of 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane?
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane has a molecular weight of 835.15 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane is sourced from PubChem (CID 165038110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).