dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium

C23H33N2S+ — CID 155714523

IUPACdimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
SMILESCCCCC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H33N2S/c1-5-6-9-16-25(3,4)17-10-15-24-20-11-7-8-12-22(20)26-23-14-13-19(2)18-21(23)24/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3/q+1
InChIKeyUPRUWDUZYLKPCS-UHFFFAOYSA-N
MW369.60 g/mol
LogP6.25
Rot. Bonds8

About dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium

dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium (PubChem CID 155714523) has the molecular formula C23H33N2S+ and a molecular weight of 369.60 g/mol. Its IUPAC name is dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium.

Molecular Properties

Compound Namedimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
PubChem CID155714523
Molecular FormulaC23H33N2S+
Molecular Weight369.60 g/mol
Exact Mass369.24
IUPAC Namedimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
SMILESCCCCC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H33N2S/c1-5-6-9-16-25(3,4)17-10-15-24-20-11-7-8-12-22(20)26-23-14-13-19(2)18-21(23)24/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3/q+1
InChIKeyUPRUWDUZYLKPCS-UHFFFAOYSA-N
XLogP6.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium
CID 155714521
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
N-[3-(2-methylphenothiazin-10-yl)propyl]heptan-4-amine
CID 143961192
10-butylphenothiazine;propane
CID 177020956
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 66552592
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
CID 16729202
(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 16729206
(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium?
The IUPAC name of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium (CID 155714523) is dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium.
What is the SMILES notation for dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium?
The canonical SMILES for dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium is CCCCC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(C)cc21.
What is the InChIKey of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium?
The InChIKey is UPRUWDUZYLKPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2S/c1-5-6-9-16-25(3,4)17-10-15-24-20-11-7-8-12-22(20)26-23-14-13-19(2)18-21(23)24/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3/q+1.
What are the key properties of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium?
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium has a molecular weight of 369.60 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium is sourced from PubChem (CID 155714523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).