3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide

C16H16Br3NS — CID 173075054

IUPAC3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide
SMILESBr.CC(C)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21
InChIInChI=1S/C16H15Br2NS.BrH/c1-10(2)9-19-13-5-3-11(17)7-15(13)20-16-8-12(18)4-6-14(16)19;/h3-8,10H,9H2,1-2H3;1H
InChIKeyYSDPHQZULDOMRM-UHFFFAOYSA-N
MW494.09 g/mol
LogP7.05
Rot. Bonds2

About 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide

3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide (PubChem CID 173075054) has the molecular formula C16H16Br3NS and a molecular weight of 494.09 g/mol. Its IUPAC name is 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide.

Molecular Properties

Compound Name3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide
PubChem CID173075054
Molecular FormulaC16H16Br3NS
Molecular Weight494.09 g/mol
Exact Mass490.86
IUPAC Name3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide
SMILESBr.CC(C)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21
InChIInChI=1S/C16H15Br2NS.BrH/c1-10(2)9-19-13-5-3-11(17)7-15(13)20-16-8-12(18)4-6-14(16)19;/h3-8,10H,9H2,1-2H3;1H
InChIKeyYSDPHQZULDOMRM-UHFFFAOYSA-N
XLogP7.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.09
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide?
The IUPAC name of 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide (CID 173075054) is 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide.
What is the SMILES notation for 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide?
The canonical SMILES for 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide is Br.CC(C)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21.
What is the InChIKey of 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide?
The InChIKey is YSDPHQZULDOMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NS.BrH/c1-10(2)9-19-13-5-3-11(17)7-15(13)20-16-8-12(18)4-6-14(16)19;/h3-8,10H,9H2,1-2H3;1H.
What are the key properties of 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide?
3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide has a molecular weight of 494.09 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-(2-methylpropyl)phenothiazine;hydrobromide is sourced from PubChem (CID 173075054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).