3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride

C19H21Br2ClN2S — CID 162670538

IUPAC3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride
SMILESBrc1ccc2c(c1)Sc1cc(Br)ccc1N2CCCN1CCCC1.Cl
InChIInChI=1S/C19H20Br2N2S.ClH/c20-14-4-6-16-18(12-14)24-19-13-15(21)5-7-17(19)23(16)11-3-10-22-8-1-2-9-22;/h4-7,12-13H,1-3,8-11H2;1H
InChIKeyCIANZJQLGONCFK-UHFFFAOYSA-N
MW504.72 g/mol
LogP6.72
Rot. Bonds4

About 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride

3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride (PubChem CID 162670538) has the molecular formula C19H21Br2ClN2S and a molecular weight of 504.72 g/mol. Its IUPAC name is 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride.

Molecular Properties

Compound Name3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride
PubChem CID162670538
Molecular FormulaC19H21Br2ClN2S
Molecular Weight504.72 g/mol
Exact Mass501.95
IUPAC Name3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride
SMILESBrc1ccc2c(c1)Sc1cc(Br)ccc1N2CCCN1CCCC1.Cl
InChIInChI=1S/C19H20Br2N2S.ClH/c20-14-4-6-16-18(12-14)24-19-13-15(21)5-7-17(19)23(16)11-3-10-22-8-1-2-9-22;/h4-7,12-13H,1-3,8-11H2;1H
InChIKeyCIANZJQLGONCFK-UHFFFAOYSA-N
XLogP6.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Promazine Hydrochloride
CID 5887
10-(2-(1-Pyrrolidinyl)ethyl)-10H-phenothiazine
CID 10646
Methdilazine Hydrochloride
CID 14676
10H-Phenothiazine, 10-(2-(1-pyrrolidinyl)ethyl)-, hydrochloride (1:1)
CID 10645
Phenothiazine, 2-bromo-10-(2-(1-methyl-2-piperidyl)ethyl)-
CID 99135
3-bromo-10H-phenothiazine
CID 283308
3,7-Dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride
CID 162672260
10H-phenothiazine, 3-bromo-10-methyl-
CID 638529
3,7-dibromo-10-methyl-10H-phenothiazine
CID 10915650
(2-(3,7-Dibromo-10H-phenothiazin-10-yl)ethyl)phosphonic acid
CID 168448522
10-(1-Ethyl-3-pyrrolidinylmethyl)-phenothiazine hydrochloride
CID 24192589
10-(4-Pyrrolidin-1-ylbutyl)phenothiazine
CID 9862066

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride?
The IUPAC name of 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride (CID 162670538) is 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride.
What is the SMILES notation for 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride?
The canonical SMILES for 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride is Brc1ccc2c(c1)Sc1cc(Br)ccc1N2CCCN1CCCC1.Cl.
What is the InChIKey of 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride?
The InChIKey is CIANZJQLGONCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2S.ClH/c20-14-4-6-16-18(12-14)24-19-13-15(21)5-7-17(19)23(16)11-3-10-22-8-1-2-9-22;/h4-7,12-13H,1-3,8-11H2;1H.
What are the key properties of 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride?
3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride has a molecular weight of 504.72 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-(3-pyrrolidin-1-ylpropyl)phenothiazine;hydrochloride is sourced from PubChem (CID 162670538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).