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

C25H28ClN2S+ — CID 10673112

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H28ClN2S/c1-19-9-11-20(12-10-19)18-28(2,3)16-6-15-27-22-7-4-5-8-24(22)29-25-14-13-21(26)17-23(25)27/h4-5,7-14,17H,6,15-16,18H2,1-3H3/q+1
InChIKeySUMBEDJMEJLPLO-UHFFFAOYSA-N
MW424.03 g/mol
LogP6.92
Rot. Bonds6

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

3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium (PubChem CID 10673112) has the molecular formula C25H28ClN2S+ and a molecular weight of 424.03 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium
PubChem CID10673112
Molecular FormulaC25H28ClN2S+
Molecular Weight424.03 g/mol
Exact Mass423.17
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H28ClN2S/c1-19-9-11-20(12-10-19)18-28(2,3)16-6-15-27-22-7-4-5-8-24(22)29-25-14-13-21(26)17-23(25)27/h4-5,7-14,17H,6,15-16,18H2,1-3H3/q+1
InChIKeySUMBEDJMEJLPLO-UHFFFAOYSA-N
XLogP6.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.03
LogP ≤ 56.92
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-dimethyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium (CID 10673112) is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is SUMBEDJMEJLPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN2S/c1-19-9-11-20(12-10-19)18-28(2,3)16-6-15-27-22-7-4-5-8-24(22)29-25-14-13-21(26)17-23(25)27/h4-5,7-14,17H,6,15-16,18H2,1-3H3/q+1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium?
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 424.03 g/mol, XLogP of 6.92, 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-dimethyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 10673112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).