3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C19H19N3O2S — CID 146241143

IUPAC3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCn1c(CCCOCc2ccccc2)nc2c[n+]([O-])c3ccsc3c21
InChIInChI=1S/C19H19N3O2S/c1-21-17(8-5-10-24-13-14-6-3-2-4-7-14)20-15-12-22(23)16-9-11-25-19(16)18(15)21/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3
InChIKeyKHRHBRVIRIAHGP-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.57
Rot. Bonds6

About 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 146241143) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID146241143
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCn1c(CCCOCc2ccccc2)nc2c[n+]([O-])c3ccsc3c21
InChIInChI=1S/C19H19N3O2S/c1-21-17(8-5-10-24-13-14-6-3-2-4-7-14)20-15-12-22(23)16-9-11-25-19(16)18(15)21/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3
InChIKeyKHRHBRVIRIAHGP-UHFFFAOYSA-N
XLogP3.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
CID 146246651
11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
CID 155671265
2-ethyl-1-(4-phenylmethoxybutyl)benzimidazole
CID 122190742
2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid
CID 72845534
2-butyl-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinoline
CID 22254436
2-(2-phenylmethoxyethyl)-1,3-thiazole
CID 131048926
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669
2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium
CID 67393090
[6-(3-phenylpropoxymethyl)-2-pyridinyl]methanamine
CID 106908261
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-(3-phenylmethoxypropyl)acetamide
CID 24630190
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 146241143) is 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is Cn1c(CCCOCc2ccccc2)nc2c[n+]([O-])c3ccsc3c21.
What is the InChIKey of 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is KHRHBRVIRIAHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-21-17(8-5-10-24-13-14-6-3-2-4-7-14)20-15-12-22(23)16-9-11-25-19(16)18(15)21/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3.
What are the key properties of 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 353.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-oxido-4-(3-phenylmethoxypropyl)-12-thia-3,5-diaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 146241143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).