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

C21H29N2S+ — CID 155714521

IUPACdimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium
SMILESCc1ccc2c(c1)N(CCC[N+](C)(C)C(C)C)c1ccccc1S2
InChIInChI=1S/C21H29N2S/c1-16(2)23(4,5)14-8-13-22-18-9-6-7-10-20(18)24-21-12-11-17(3)15-19(21)22/h6-7,9-12,15-16H,8,13-14H2,1-5H3/q+1
InChIKeyILPFKZBXYKLEDN-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.47
Rot. Bonds5

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

dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium (PubChem CID 155714521) has the molecular formula C21H29N2S+ and a molecular weight of 341.54 g/mol. Its IUPAC name is dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium.

Molecular Properties

Compound Namedimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium
PubChem CID155714521
Molecular FormulaC21H29N2S+
Molecular Weight341.54 g/mol
Exact Mass341.20
IUPAC Namedimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium
SMILESCc1ccc2c(c1)N(CCC[N+](C)(C)C(C)C)c1ccccc1S2
InChIInChI=1S/C21H29N2S/c1-16(2)23(4,5)14-8-13-22-18-9-6-7-10-20(18)24-21-12-11-17(3)15-19(21)22/h6-7,9-12,15-16H,8,13-14H2,1-5H3/q+1
InChIKeyILPFKZBXYKLEDN-UHFFFAOYSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.47
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

dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
CID 155714523
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
N-[3-(2-methylphenothiazin-10-yl)propyl]heptan-4-amine
CID 143961192
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol
CID 160894276
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
CID 58080970
2-methyl-10-[[(3S)-1-methylpiperidin-3-yl]methyl]phenothiazine
CID 164922828
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
N-[3-(2-chlorophenothiazin-10-yl)propyl]-1-methyl-N-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-4-amine
CID 158500494
10-butylphenothiazine;propane
CID 177020956
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 66552592

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium?
The IUPAC name of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium (CID 155714521) is dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium.
What is the SMILES notation for dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium?
The canonical SMILES for dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium is Cc1ccc2c(c1)N(CCC[N+](C)(C)C(C)C)c1ccccc1S2.
What is the InChIKey of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium?
The InChIKey is ILPFKZBXYKLEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2S/c1-16(2)23(4,5)14-8-13-22-18-9-6-7-10-20(18)24-21-12-11-17(3)15-19(21)22/h6-7,9-12,15-16H,8,13-14H2,1-5H3/q+1.
What are the key properties of dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium?
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium has a molecular weight of 341.54 g/mol, XLogP of 5.47, 5 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]-propan-2-ylazanium is sourced from PubChem (CID 155714521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).