5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

C19H16N3O2+ — CID 140827550

IUPAC5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)oc1c3cc(C)c(-n4ccc[n+]4C)cc3oc21
InChIInChI=1S/C19H16N3O2/c1-11-9-14-16(10-15(11)22-8-4-7-21(22)3)23-17-13-6-5-12(2)20-19(13)24-18(14)17/h4-10H,1-3H3/q+1
InChIKeyDUFJRWLOIXTFRC-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.96
Rot. Bonds1

About 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (PubChem CID 140827550) has the molecular formula C19H16N3O2+ and a molecular weight of 318.36 g/mol. Its IUPAC name is 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.

Molecular Properties

Compound Name5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
PubChem CID140827550
Molecular FormulaC19H16N3O2+
Molecular Weight318.36 g/mol
Exact Mass318.12
IUPAC Name5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)oc1c3cc(C)c(-n4ccc[n+]4C)cc3oc21
InChIInChI=1S/C19H16N3O2/c1-11-9-14-16(10-15(11)22-8-4-7-21(22)3)23-17-13-6-5-12(2)20-19(13)24-18(14)17/h4-10H,1-3H3/q+1
InChIKeyDUFJRWLOIXTFRC-UHFFFAOYSA-N
XLogP3.96
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,12-dimethyl-13-(1-methylpyridin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140828100
1-(7-fluoro-2-methyldibenzofuran-3-yl)-2-methylpyrazol-2-ium
CID 153464716
5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 146593458
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
5,13-dimethyl-14-(1-methylpyrazin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827950
2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole
CID 140827949
5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,6-dimethyl-[1]benzofuro[2,3-d][1,3]oxazole;5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,6-dimethyl-[1]benzofuro[3,2-d][1,3]oxazole;5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,6-dimethyl-[1]benzothiolo[3,2-d][1,3]oxazole;5-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,3,6-trimethyl-[1]benzofuro[2,3-d]imidazole;2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-d][1,3]oxazole;2,7-dimethyl-6-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole
CID 159643079
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 122520461
2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153210796
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium
CID 158426429

Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The IUPAC name of 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (CID 140827550) is 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.
What is the SMILES notation for 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The canonical SMILES for 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is Cc1ccc2c(n1)oc1c3cc(C)c(-n4ccc[n+]4C)cc3oc21.
What is the InChIKey of 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The InChIKey is DUFJRWLOIXTFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3O2/c1-11-9-14-16(10-15(11)22-8-4-7-21(22)3)23-17-13-6-5-12(2)20-19(13)24-18(14)17/h4-10H,1-3H3/q+1.
What are the key properties of 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene has a molecular weight of 318.36 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is sourced from PubChem (CID 140827550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).