3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium

C24H25Cl2N2S+ — CID 10744611

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1cccc(Cl)c1
InChIInChI=1S/C24H25Cl2N2S/c1-28(2,17-18-7-5-8-19(25)15-18)14-6-13-27-21-9-3-4-10-23(21)29-24-12-11-20(26)16-22(24)27/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3/q+1
InChIKeyDMRFUCYLTMVYCS-UHFFFAOYSA-N
MW444.45 g/mol
LogP7.26
Rot. Bonds6

About 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium

3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium (PubChem CID 10744611) has the molecular formula C24H25Cl2N2S+ and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium
PubChem CID10744611
Molecular FormulaC24H25Cl2N2S+
Molecular Weight444.45 g/mol
Exact Mass443.11
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1cccc(Cl)c1
InChIInChI=1S/C24H25Cl2N2S/c1-28(2,17-18-7-5-8-19(25)15-18)14-6-13-27-21-9-3-4-10-23(21)29-24-12-11-20(26)16-22(24)27/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3/q+1
InChIKeyDMRFUCYLTMVYCS-UHFFFAOYSA-N
XLogP7.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium (CID 10744611) is 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1cccc(Cl)c1.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium?
The InChIKey is DMRFUCYLTMVYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N2S/c1-28(2,17-18-7-5-8-19(25)15-18)14-6-13-27-21-9-3-4-10-23(21)29-24-12-11-20(26)16-22(24)27/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3/q+1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium?
3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium has a molecular weight of 444.45 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethylazanium is sourced from PubChem (CID 10744611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).