10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine

C33H31N3S+2 — CID 18721001

IUPAC10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine
SMILESc1ccc(C[n+]2ccc(-c3cc[n+](CCCCN4c5ccccc5Sc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C33H31N3S/c1-2-10-27(11-3-1)26-35-24-18-29(19-25-35)28-16-22-34(23-17-28)20-8-9-21-36-30-12-4-6-14-32(30)37-33-15-7-5-13-31(33)36/h1-7,10-19,22-25H,8-9,20-21,26H2/q+2
InChIKeyWTFNKBCBOKTDTK-UHFFFAOYSA-N
MW501.70 g/mol
LogP7.06
Rot. Bonds8

About 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine

10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine (PubChem CID 18721001) has the molecular formula C33H31N3S+2 and a molecular weight of 501.70 g/mol. Its IUPAC name is 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine
PubChem CID18721001
Molecular FormulaC33H31N3S+2
Molecular Weight501.70 g/mol
Exact Mass501.22
IUPAC Name10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine
SMILESc1ccc(C[n+]2ccc(-c3cc[n+](CCCCN4c5ccccc5Sc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C33H31N3S/c1-2-10-27(11-3-1)26-35-24-18-29(19-25-35)28-16-22-34(23-17-28)20-8-9-21-36-30-12-4-6-14-32(30)37-33-15-7-5-13-31(33)36/h1-7,10-19,22-25H,8-9,20-21,26H2/q+2
InChIKeyWTFNKBCBOKTDTK-UHFFFAOYSA-N
XLogP7.06
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10688467
1-(5-Cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide
CID 53232160
2-(1-isoquinolin-4-ylethenyl)-10H-phenothiazine
CID 168276202
2-(1-isoquinolin-8-ylethenyl)-10H-phenothiazine
CID 168277212
2-(1-isoquinolin-5-ylethenyl)-10H-phenothiazine
CID 168283664
2-(1-quinolin-3-ylethenyl)-10H-phenothiazine
CID 168285973
8-[[6-(Quinolin-8-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]quinoline
CID 12413753
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride
CID 10828113
5-[(1-Methylpiperidin-3-yl)methyl]pyrido[3,4-b][1,4]benzothiazine
CID 44431647
5-butyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium bromide
CID 49845488
5-decyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium bromide
CID 49845490

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine?
The IUPAC name of 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine (CID 18721001) is 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine.
What is the SMILES notation for 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine?
The canonical SMILES for 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine is c1ccc(C[n+]2ccc(-c3cc[n+](CCCCN4c5ccccc5Sc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine?
The InChIKey is WTFNKBCBOKTDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3S/c1-2-10-27(11-3-1)26-35-24-18-29(19-25-35)28-16-22-34(23-17-28)20-8-9-21-36-30-12-4-6-14-32(30)37-33-15-7-5-13-31(33)36/h1-7,10-19,22-25H,8-9,20-21,26H2/q+2.
What are the key properties of 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine?
10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine has a molecular weight of 501.70 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine is sourced from PubChem (CID 18721001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).