[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide

C37H44Br2Cl2N4S2 — CID 135395392

IUPAC[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide
SMILESC[NH+](C)CCC(CCCC(CC[NH+](C)C)N1c2ccccc2Sc2ccc(Cl)cc21)N1c2ccccc2Sc2ccc(Cl)cc21.[Br-].[Br-]
InChIInChI=1S/C37H42Cl2N4S2.2BrH/c1-40(2)22-20-28(42-30-12-5-7-14-34(30)44-36-18-16-26(38)24-32(36)42)10-9-11-29(21-23-41(3)4)43-31-13-6-8-15-35(31)45-37-19-17-27(39)25-33(37)43;;/h5-8,12-19,24-25,28-29H,9-11,20-23H2,1-4H3;2*1H
InChIKeyBTNLEPRIKDWCLL-UHFFFAOYSA-N
MW839.64 g/mol
LogP1.88
Rot. Bonds12

About [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide

[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide (PubChem CID 135395392) has the molecular formula C37H44Br2Cl2N4S2 and a molecular weight of 839.64 g/mol. Its IUPAC name is [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide
PubChem CID135395392
Molecular FormulaC37H44Br2Cl2N4S2
Molecular Weight839.64 g/mol
Exact Mass836.08
IUPAC Name[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide
SMILESC[NH+](C)CCC(CCCC(CC[NH+](C)C)N1c2ccccc2Sc2ccc(Cl)cc21)N1c2ccccc2Sc2ccc(Cl)cc21.[Br-].[Br-]
InChIInChI=1S/C37H42Cl2N4S2.2BrH/c1-40(2)22-20-28(42-30-12-5-7-14-34(30)44-36-18-16-26(38)24-32(36)42)10-9-11-29(21-23-41(3)4)43-31-13-6-8-15-35(31)45-37-19-17-27(39)25-33(37)43;;/h5-8,12-19,24-25,28-29H,9-11,20-23H2,1-4H3;2*1H
InChIKeyBTNLEPRIKDWCLL-UHFFFAOYSA-N
XLogP1.88
TPSA15.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.64
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide?
The IUPAC name of [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide (CID 135395392) is [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide.
What is the SMILES notation for [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide?
The canonical SMILES for [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide is C[NH+](C)CCC(CCCC(CC[NH+](C)C)N1c2ccccc2Sc2ccc(Cl)cc21)N1c2ccccc2Sc2ccc(Cl)cc21.[Br-].[Br-].
What is the InChIKey of [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide?
The InChIKey is BTNLEPRIKDWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N4S2.2BrH/c1-40(2)22-20-28(42-30-12-5-7-14-34(30)44-36-18-16-26(38)24-32(36)42)10-9-11-29(21-23-41(3)4)43-31-13-6-8-15-35(31)45-37-19-17-27(39)25-33(37)43;;/h5-8,12-19,24-25,28-29H,9-11,20-23H2,1-4H3;2*1H.
What are the key properties of [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide?
[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide has a molecular weight of 839.64 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide is sourced from PubChem (CID 135395392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).