(4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

C28H34ClN2S+ — CID 10096059

IUPAC(4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESCC(C)(C)c1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1
InChIKeyXKNWWXYUMFBFGI-UHFFFAOYSA-N
MW466.11 g/mol
LogP7.91
Rot. Bonds6

About (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

(4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (PubChem CID 10096059) has the molecular formula C28H34ClN2S+ and a molecular weight of 466.11 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
PubChem CID10096059
Molecular FormulaC28H34ClN2S+
Molecular Weight466.11 g/mol
Exact Mass465.21
IUPAC Name(4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESCC(C)(C)c1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1
InChIKeyXKNWWXYUMFBFGI-UHFFFAOYSA-N
XLogP7.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.11
LogP ≤ 57.91
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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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
N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 10004464
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 (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The IUPAC name of (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (CID 10096059) is (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is CC(C)(C)c1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The InChIKey is XKNWWXYUMFBFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1.
What are the key properties of (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
(4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium has a molecular weight of 466.11 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is sourced from PubChem (CID 10096059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).