3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium

C26H30ClN2S+ — CID 10648164

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium
SMILESCc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C26H30ClN2S/c1-19-10-11-21(16-20(19)2)18-29(3,4)15-7-14-28-23-8-5-6-9-25(23)30-26-13-12-22(27)17-24(26)28/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3/q+1
InChIKeyNAYIMUYVNCFQLF-UHFFFAOYSA-N
MW438.06 g/mol
LogP7.23
Rot. Bonds6

About 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium

3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium (PubChem CID 10648164) has the molecular formula C26H30ClN2S+ and a molecular weight of 438.06 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium
PubChem CID10648164
Molecular FormulaC26H30ClN2S+
Molecular Weight438.06 g/mol
Exact Mass437.18
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium
SMILESCc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C26H30ClN2S/c1-19-10-11-21(16-20(19)2)18-29(3,4)15-7-14-28-23-8-5-6-9-25(23)30-26-13-12-22(27)17-24(26)28/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3/q+1
InChIKeyNAYIMUYVNCFQLF-UHFFFAOYSA-N
XLogP7.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.06
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium with MolForge

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Related Compounds

Chlorpromazine
CID 2726
Chlorpromazine Hydrochloride
CID 6240
Chlorproethazine
CID 65750
10H-Phenothiazine-10-propanamine, 2-chloro-N,N-diethyl-, hydrochloride (1:1)
CID 71829
Phenothiazine, 2-chloro-10-(1-methyl-3-piperidylmethyl)-
CID 199093
10H-Phenothiazine-10-propanaminium, 2-chloro-N,N,N-trimethyl-, iodide (1:1)
CID 9682
2-Chloro-10-(2-(1-methyl-2-piperidinyl)ethyl)-10H-phenothiazine
CID 99712
10-Benzyl-2-chlorophenothiazine
CID 12351241
10-(3-(1-azaspiro[4.5]dec-1-yl)propyl)-2-chloro-10H-phenothiazine
CID 227840
(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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium (CID 10648164) is 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium is Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1C.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium?
The InChIKey is NAYIMUYVNCFQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN2S/c1-19-10-11-21(16-20(19)2)18-29(3,4)15-7-14-28-23-8-5-6-9-25(23)30-26-13-12-22(27)17-24(26)28/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3/q+1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium?
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethylphenyl)methyl]-dimethylazanium has a molecular weight of 438.06 g/mol, XLogP of 7.23, 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-[(3,4-dimethylphenyl)methyl]-dimethylazanium is sourced from PubChem (CID 10648164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).