10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine

C32H26N3S2+ — CID 176631885

IUPAC10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine
SMILESCN1c2ccccc2Sc2cccc(-c3cccc(-c4cccc5c4N(C)c4ccccc4S5)[n+]3C)c21
InChIInChI=1S/C32H26N3S2/c1-33-23(21-11-8-19-29-31(21)34(2)25-13-4-6-17-27(25)36-29)15-10-16-24(33)22-12-9-20-30-32(22)35(3)26-14-5-7-18-28(26)37-30/h4-20H,1-3H3/q+1
InChIKeyZYNYVKGQGOPFPZ-UHFFFAOYSA-N
MW516.72 g/mol
LogP8.31
Rot. Bonds2

About 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine

10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine (PubChem CID 176631885) has the molecular formula C32H26N3S2+ and a molecular weight of 516.72 g/mol. Its IUPAC name is 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine.

Molecular Properties

Compound Name10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine
PubChem CID176631885
Molecular FormulaC32H26N3S2+
Molecular Weight516.72 g/mol
Exact Mass516.16
IUPAC Name10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine
SMILESCN1c2ccccc2Sc2cccc(-c3cccc(-c4cccc5c4N(C)c4ccccc4S5)[n+]3C)c21
InChIInChI=1S/C32H26N3S2/c1-33-23(21-11-8-19-29-31(21)34(2)25-13-4-6-17-27(25)36-29)15-10-16-24(33)22-12-9-20-30-32(22)35(3)26-14-5-7-18-28(26)37-30/h4-20H,1-3H3/q+1
InChIKeyZYNYVKGQGOPFPZ-UHFFFAOYSA-N
XLogP8.31
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,2-N,2-N,10-pentamethylphenothiazine-1,2-diamine
CID 70223787
2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
CID 15561068
3-methoxy-10-methylphenothiazine
CID 18761115
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
10-(2,6-dipyridin-2-ylphenyl)phenothiazine
CID 145009795
2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
CID 4194904
3-formyl-10-methylphenothiazine-1-sulfonic acid
CID 154312255
10-methyl-3-pyridin-4-ylphenothiazine
CID 71011962
1-bromo-10-dodecylphenothiazine
CID 175144859
1-sulfanylidene-11,23,35-trithia-4,16,28-triaza-1λ5-phosphadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,24(42),25,27(41),29,31,33,36(43),37,39-octadecaene
CID 162479656
10-butylphenothiazine;propane
CID 177020956

Frequently Asked Questions

What is the IUPAC name of 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine?
The IUPAC name of 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine (CID 176631885) is 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine.
What is the SMILES notation for 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine?
The canonical SMILES for 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine is CN1c2ccccc2Sc2cccc(-c3cccc(-c4cccc5c4N(C)c4ccccc4S5)[n+]3C)c21.
What is the InChIKey of 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine?
The InChIKey is ZYNYVKGQGOPFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N3S2/c1-33-23(21-11-8-19-29-31(21)34(2)25-13-4-6-17-27(25)36-29)15-10-16-24(33)22-12-9-20-30-32(22)35(3)26-14-5-7-18-28(26)37-30/h4-20H,1-3H3/q+1.
What are the key properties of 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine?
10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine has a molecular weight of 516.72 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-1-[1-methyl-6-(10-methylphenothiazin-1-yl)pyridin-1-ium-2-yl]phenothiazine is sourced from PubChem (CID 176631885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).