3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium

C24H25ClN3O2S+ — CID 16727666

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25ClN3O2S/c1-28(2,17-18-8-11-20(12-9-18)27(29)30)15-5-14-26-21-6-3-4-7-23(21)31-24-13-10-19(25)16-22(24)26/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
InChIKeyOQFIYDJFNCLREY-UHFFFAOYSA-N
MW455.00 g/mol
LogP6.52
Rot. Bonds7

About 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium

3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium (PubChem CID 16727666) has the molecular formula C24H25ClN3O2S+ and a molecular weight of 455.00 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium
PubChem CID16727666
Molecular FormulaC24H25ClN3O2S+
Molecular Weight455.00 g/mol
Exact Mass454.14
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25ClN3O2S/c1-28(2,17-18-8-11-20(12-9-18)27(29)30)15-5-14-26-21-6-3-4-7-23(21)31-24-13-10-19(25)16-22(24)26/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
InChIKeyOQFIYDJFNCLREY-UHFFFAOYSA-N
XLogP6.52
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Phenothiazine, 2-chloro-10-(1-methyl-3-piperidylmethyl)-
CID 199093
10-Benzyl-2-chlorophenothiazine
CID 12351241
Chlorpromazine N-oxide
CID 443037
10-(3-(1-azaspiro[4.5]dec-1-yl)propyl)-2-chloro-10H-phenothiazine
CID 227840
1-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzyl}-4-methylpiperazine
CID 1491023
(4-Tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10096059
3-(2-Chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium
CID 10366260
3-(2-Chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 10529805
Benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10626797
3-(2-Chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium
CID 10648164
3-(2-Chlorophenothiazin-10-yl)propyl-dimethyl-(p-tolylmethyl)ammonium
CID 10673112
3-(2-Chlorophenothiazin-10-yl)propyl-[(3-chlorophenyl)methyl]-dimethyl-ammonium
CID 10744611

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium (CID 16727666) is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium?
The InChIKey is OQFIYDJFNCLREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN3O2S/c1-28(2,17-18-8-11-20(12-9-18)27(29)30)15-5-14-26-21-6-3-4-7-23(21)31-24-13-10-19(25)16-22(24)26/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium?
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium has a molecular weight of 455.00 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 16727666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).