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

C42H40N4S2+2 — CID 18721000

IUPAC10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCC[n+]1ccc(-c2cc[n+](CCCCN3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C42H40N4S2/c1-5-17-39-35(13-1)45(36-14-2-6-18-40(36)47-39)27-11-9-25-43-29-21-33(22-30-43)34-23-31-44(32-24-34)26-10-12-28-46-37-15-3-7-19-41(37)48-42-20-8-4-16-38(42)46/h1-8,13-24,29-32H,9-12,25-28H2/q+2
InChIKeyBNVIRGNYESIXSM-UHFFFAOYSA-N
MW664.94 g/mol
LogP10.09
Rot. Bonds11

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

10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine (PubChem CID 18721000) has the molecular formula C42H40N4S2+2 and a molecular weight of 664.94 g/mol. Its IUPAC name is 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine
PubChem CID18721000
Molecular FormulaC42H40N4S2+2
Molecular Weight664.94 g/mol
Exact Mass664.27
IUPAC Name10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCC[n+]1ccc(-c2cc[n+](CCCCN3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C42H40N4S2/c1-5-17-39-35(13-1)45(36-14-2-6-18-40(36)47-39)27-11-9-25-43-29-21-33(22-30-43)34-23-31-44(32-24-34)26-10-12-28-46-37-15-3-7-19-41(37)48-42-20-8-4-16-38(42)46/h1-8,13-24,29-32H,9-12,25-28H2/q+2
InChIKeyBNVIRGNYESIXSM-UHFFFAOYSA-N
XLogP10.09
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.94
LogP ≤ 510.09
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine with MolForge

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Related Compounds

5-[(1-Methylpiperidin-3-yl)methyl]pyrido[3,4-b][1,4]benzothiazine
CID 44431647
12-(2-Piperidin-1-ylethyl)quinolino[3,4-b][1,4]benzothiazine
CID 71816375
10-(Pyridin-3-ylmethyl)phenothiazine
CID 131954206
10-[2-(3,5-Difluoro-4-pyridinyl)-6-methylphenyl]phenothiazine
CID 118920503
10-(4-Picolyl) phenothiazine
CID 15777369
1,2-Bis[2-(3-pyridylmethylideneamino)phenylthio]ethane
CID 129879896
1,2-Bis[2-(4-pyridylmethylideneamino)phenylthio]ethane
CID 129880280
[2-(o-Tolyl)pyridine]-[prochlorperazine]
CID 132472607
10-(2-Pyridin-3-ylethyl)phenothiazine
CID 134853152
Iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)
CID 139253796
10-[3-[4-(2-Pyridin-1-ium-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 425376
3-Fluoro-10-(6-pyridin-4-yl-3-pyridinyl)phenothiazine
CID 15982742

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine?
The IUPAC name of 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine (CID 18721000) is 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine.
What is the SMILES notation for 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine?
The canonical SMILES for 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2CCCC[n+]1ccc(-c2cc[n+](CCCCN3c4ccccc4Sc4ccccc43)cc2)cc1.
What is the InChIKey of 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine?
The InChIKey is BNVIRGNYESIXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4S2/c1-5-17-39-35(13-1)45(36-14-2-6-18-40(36)47-39)27-11-9-25-43-29-21-33(22-30-43)34-23-31-44(32-24-34)26-10-12-28-46-37-15-3-7-19-41(37)48-42-20-8-4-16-38(42)46/h1-8,13-24,29-32H,9-12,25-28H2/q+2.
What are the key properties of 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine?
10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine has a molecular weight of 664.94 g/mol, XLogP of 10.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[1-(4-phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine is sourced from PubChem (CID 18721000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).