[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride

C38H50Cl2N6S2 — CID 159118254

IUPAC[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride
SMILESC.Cc1cc(=[N+]([13CH3])[13CH3])cc2sc3cc(N([13CH3])[13CH3])cc(C)c3nc1-2.[13CH3]N([13CH3])c1ccc2nc3ccc(=[N+]([13CH3])[13CH3])cc-3sc2c1.[3H][13C](=C)C.[Cl-].[Cl-]
InChIInChI=1S/C18H22N3S.C16H18N3S.C3H6.CH4.2ClH/c1-11-7-13(20(3)4)9-15-17(11)19-18-12(2)8-14(21(5)6)10-16(18)22-15;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-3-2;;;/h7-10H,1-6H3;5-10H,1-4H3;3H,1H2,2H3;1H4;2*1H/q2*+1;;;;/p-2/i3+1,4+1,5+1,6+1;1+1,2+1,3+1,4+1;3+1T;;;
InChIKeyDPEPXSPNUJIIFI-ANCUMTSASA-L
MW736.84 g/mol
LogP1.45
Rot. Bonds2

About [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride

[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride (PubChem CID 159118254) has the molecular formula C38H50Cl2N6S2 and a molecular weight of 736.84 g/mol. Its IUPAC name is [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride.

Molecular Properties

Compound Name[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride
PubChem CID159118254
Molecular FormulaC38H50Cl2N6S2
Molecular Weight736.84 g/mol
Exact Mass735.33
IUPAC Name[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride
SMILESC.Cc1cc(=[N+]([13CH3])[13CH3])cc2sc3cc(N([13CH3])[13CH3])cc(C)c3nc1-2.[13CH3]N([13CH3])c1ccc2nc3ccc(=[N+]([13CH3])[13CH3])cc-3sc2c1.[3H][13C](=C)C.[Cl-].[Cl-]
InChIInChI=1S/C18H22N3S.C16H18N3S.C3H6.CH4.2ClH/c1-11-7-13(20(3)4)9-15-17(11)19-18-12(2)8-14(21(5)6)10-16(18)22-15;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-3-2;;;/h7-10H,1-6H3;5-10H,1-4H3;3H,1H2,2H3;1H4;2*1H/q2*+1;;;;/p-2/i3+1,4+1,5+1,6+1;1+1,2+1,3+1,4+1;3+1T;;;
InChIKeyDPEPXSPNUJIIFI-ANCUMTSASA-L
XLogP1.45
TPSA38.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.84
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride with MolForge

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Related Compounds

[7-(diethylamino)-1,9-dimethylphenothiazin-3-ylidene]-diethylazanium;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;[7-(dimethylamino)-1,9-dimethylphenothiazin-3-ylidene]-dimethylazanium;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;dimethyl(tritio)phosphane;ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium;methane;methyl-[7-[methyl(propyl)amino]phenothiazin-3-ylidene]-propylazanium;hexachloride
CID 158281395
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;chloride
CID 158285711
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964
carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)
CID 158385240
3,7-bis(dimethylamino)phenothiazin-1-one
CID 101450348
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride
CID 146159355

Frequently Asked Questions

What is the IUPAC name of [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride?
The IUPAC name of [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride (CID 159118254) is [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride.
What is the SMILES notation for [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride?
The canonical SMILES for [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride is C.Cc1cc(=[N+]([13CH3])[13CH3])cc2sc3cc(N([13CH3])[13CH3])cc(C)c3nc1-2.[13CH3]N([13CH3])c1ccc2nc3ccc(=[N+]([13CH3])[13CH3])cc-3sc2c1.[3H][13C](=C)C.[Cl-].[Cl-].
What is the InChIKey of [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride?
The InChIKey is DPEPXSPNUJIIFI-ANCUMTSASA-L. The full InChI is InChI=1S/C18H22N3S.C16H18N3S.C3H6.CH4.2ClH/c1-11-7-13(20(3)4)9-15-17(11)19-18-12(2)8-14(21(5)6)10-16(18)22-15;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-3-2;;;/h7-10H,1-6H3;5-10H,1-4H3;3H,1H2,2H3;1H4;2*1H/q2*+1;;;;/p-2/i3+1,4+1,5+1,6+1;1+1,2+1,3+1,4+1;3+1T;;;.
What are the key properties of [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride?
[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride has a molecular weight of 736.84 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride is sourced from PubChem (CID 159118254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).