(7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]

C22H21N9+2 — CID 58113479

IUPAC(7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]
SMILESCc1nc(-n2nc[n+]3c2-n2nccc2[C@@]32c3ccccc3-c3n2cc[n+]3C)n(C)c1C
InChIInChI=1S/C22H21N9/c1-14-15(2)27(4)20(25-14)31-21-29(13-24-31)22(18-9-10-23-30(18)21)17-8-6-5-7-16(17)19-26(3)11-12-28(19)22/h5-13H,1-4H3/q+2/t22-/m1/s1
InChIKeyDOJZUWDLOWKZHK-JOCHJYFZSA-N
MW411.47 g/mol
LogP0.91
Rot. Bonds1

About (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]

(7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium] (PubChem CID 58113479) has the molecular formula C22H21N9+2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium].

Molecular Properties

Compound Name(7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]
PubChem CID58113479
Molecular FormulaC22H21N9+2
Molecular Weight411.47 g/mol
Exact Mass411.19
IUPAC Name(7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]
SMILESCc1nc(-n2nc[n+]3c2-n2nccc2[C@@]32c3ccccc3-c3n2cc[n+]3C)n(C)c1C
InChIInChI=1S/C22H21N9/c1-14-15(2)27(4)20(25-14)31-21-29(13-24-31)22(18-9-10-23-30(18)21)17-8-6-5-7-16(17)19-26(3)11-12-28(19)22/h5-13H,1-4H3/q+2/t22-/m1/s1
InChIKeyDOJZUWDLOWKZHK-JOCHJYFZSA-N
XLogP0.91
TPSA66.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium] with MolForge

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Related Compounds

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6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-1-(3-pyrrolidin-1-ylpropyl)-1H-benzoimidazole
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US9018217, 5,7-Dimethyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]?
The IUPAC name of (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium] (CID 58113479) is (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium].
What is the SMILES notation for (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]?
The canonical SMILES for (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium] is Cc1nc(-n2nc[n+]3c2-n2nccc2[C@@]32c3ccccc3-c3n2cc[n+]3C)n(C)c1C.
What is the InChIKey of (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]?
The InChIKey is DOJZUWDLOWKZHK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N9/c1-14-15(2)27(4)20(25-14)31-21-29(13-24-31)22(18-9-10-23-30(18)21)17-8-6-5-7-16(17)19-26(3)11-12-28(19)22/h5-13H,1-4H3/q+2/t22-/m1/s1.
What are the key properties of (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]?
(7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium] has a molecular weight of 411.47 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium] is sourced from PubChem (CID 58113479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).