5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene

C16H14N3O2S+ — CID 170913265

IUPAC5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene
SMILESC[N+]1=C2c3ccccc3Sc3cc([N+](=O)[O-])ccc3N2CC1
InChIInChI=1S/C16H14N3O2S/c1-17-8-9-18-13-7-6-11(19(20)21)10-15(13)22-14-5-3-2-4-12(14)16(17)18/h2-7,10H,8-9H2,1H3/q+1
InChIKeyQMLXTHSIAJCFRZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.97
Rot. Bonds1

About 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene

5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene (PubChem CID 170913265) has the molecular formula C16H14N3O2S+ and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene.

Molecular Properties

Compound Name5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene
PubChem CID170913265
Molecular FormulaC16H14N3O2S+
Molecular Weight312.37 g/mol
Exact Mass312.08
IUPAC Name5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene
SMILESC[N+]1=C2c3ccccc3Sc3cc([N+](=O)[O-])ccc3N2CC1
InChIInChI=1S/C16H14N3O2S/c1-17-8-9-18-13-7-6-11(19(20)21)10-15(13)22-14-5-3-2-4-12(14)16(17)18/h2-7,10H,8-9H2,1H3/q+1
InChIKeyQMLXTHSIAJCFRZ-UHFFFAOYSA-N
XLogP2.97
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673
5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
CID 66557023
1-methyl-3-(4-nitrophenyl)-2-phenyl-5,6-dihydro-4H-pyrimidin-1-ium
CID 14872022
7-chloro-10-methyl-2-nitrophenothiazine
CID 12726103
2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione
CID 90226786
3-(6-chloro-2-pyridinyl)-6-nitro-2H-1,3-benzothiazole
CID 87379332
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
CID 134124067
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide
CID 53095073
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
7-nitro-2,3-dihydroimidazo[2,1-b][1,3]benzothiazin-5-one
CID 687505
3,7-dinitrophenoxathiine
CID 24973293

Frequently Asked Questions

What is the IUPAC name of 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene?
The IUPAC name of 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene (CID 170913265) is 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene.
What is the SMILES notation for 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene?
The canonical SMILES for 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene is C[N+]1=C2c3ccccc3Sc3cc([N+](=O)[O-])ccc3N2CC1.
What is the InChIKey of 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene?
The InChIKey is QMLXTHSIAJCFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3O2S/c1-17-8-9-18-13-7-6-11(19(20)21)10-15(13)22-14-5-3-2-4-12(14)16(17)18/h2-7,10H,8-9H2,1H3/q+1.
What are the key properties of 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene?
5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene has a molecular weight of 312.37 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene is sourced from PubChem (CID 170913265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).