[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

C26H27Cl2N2OS+ — CID 10745554

IUPAC[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESCc1cc(C(=O)C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)ccc1Cl
InChIInChI=1S/C26H27Cl2N2OS/c1-18-15-19(9-11-21(18)28)24(31)17-30(2,3)14-6-13-29-22-7-4-5-8-25(22)32-26-12-10-20(27)16-23(26)29/h4-5,7-12,15-16H,6,13-14,17H2,1-3H3/q+1
InChIKeySWWZIOLAAJNULB-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.25
Rot. Bonds7

About [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (PubChem CID 10745554) has the molecular formula C26H27Cl2N2OS+ and a molecular weight of 486.49 g/mol. Its IUPAC name is [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
PubChem CID10745554
Molecular FormulaC26H27Cl2N2OS+
Molecular Weight486.49 g/mol
Exact Mass485.12
IUPAC Name[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESCc1cc(C(=O)C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)ccc1Cl
InChIInChI=1S/C26H27Cl2N2OS/c1-18-15-19(9-11-21(18)28)24(31)17-30(2,3)14-6-13-29-22-7-4-5-8-25(22)32-26-12-10-20(27)16-23(26)29/h4-5,7-12,15-16H,6,13-14,17H2,1-3H3/q+1
InChIKeySWWZIOLAAJNULB-UHFFFAOYSA-N
XLogP7.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The IUPAC name of [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (CID 10745554) is [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.
What is the SMILES notation for [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The canonical SMILES for [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is Cc1cc(C(=O)C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)ccc1Cl.
What is the InChIKey of [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The InChIKey is SWWZIOLAAJNULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N2OS/c1-18-15-19(9-11-21(18)28)24(31)17-30(2,3)14-6-13-29-22-7-4-5-8-25(22)32-26-12-10-20(27)16-23(26)29/h4-5,7-12,15-16H,6,13-14,17H2,1-3H3/q+1.
What are the key properties of [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium has a molecular weight of 486.49 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-methylphenyl)-2-oxoethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is sourced from PubChem (CID 10745554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).