3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide

C31H33IN6 — CID 159164122

IUPAC3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide
SMILESCC(C)N1c2cccnc2N2c3ccccc3CC21.CC(C)[n+]1cn(-c2ccccc2)c2ncccc21.[I-]
InChIInChI=1S/C16H17N3.C15H16N3.HI/c1-11(2)18-14-8-5-9-17-16(14)19-13-7-4-3-6-12(13)10-15(18)19;1-12(2)17-11-18(13-7-4-3-5-8-13)15-14(17)9-6-10-16-15;/h3-9,11,15H,10H2,1-2H3;3-12H,1-2H3;1H/q;+1;/p-1
InChIKeyZOOGXTYVGYPLNE-UHFFFAOYSA-M
MW616.55 g/mol
LogP3.23
Rot. Bonds3

About 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide

3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide (PubChem CID 159164122) has the molecular formula C31H33IN6 and a molecular weight of 616.55 g/mol. Its IUPAC name is 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide.

Molecular Properties

Compound Name3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide
PubChem CID159164122
Molecular FormulaC31H33IN6
Molecular Weight616.55 g/mol
Exact Mass616.18
IUPAC Name3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide
SMILESCC(C)N1c2cccnc2N2c3ccccc3CC21.CC(C)[n+]1cn(-c2ccccc2)c2ncccc21.[I-]
InChIInChI=1S/C16H17N3.C15H16N3.HI/c1-11(2)18-14-8-5-9-17-16(14)19-13-7-4-3-6-12(13)10-15(18)19;1-12(2)17-11-18(13-7-4-3-5-8-13)15-14(17)9-6-10-16-15;/h3-9,11,15H,10H2,1-2H3;3-12H,1-2H3;1H/q;+1;/p-1
InChIKeyZOOGXTYVGYPLNE-UHFFFAOYSA-M
XLogP3.23
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 122644833
1-phenyl-3-propan-2-ylimidazo[4,5-b]pyrazin-3-ium
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(2R)-2-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
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CID 165015803
4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 155033835
1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
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CID 123370854
2-phenyl-1-propan-2-yl-2,3-dihydroindole
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17-methylidene-32-phenyl-3-propan-2-yl-3,8,10,25,27,30,32-heptazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4(9),5,7,11,13,15,19,21,23,26,28,30-dodecaene
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3-bromo-2-methoxy-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 175358466
1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazo[4,5-b]pyridin-2-ide;13-fluoro-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;iridium;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 160736534

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide?
The IUPAC name of 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide (CID 159164122) is 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide.
What is the SMILES notation for 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide?
The canonical SMILES for 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide is CC(C)N1c2cccnc2N2c3ccccc3CC21.CC(C)[n+]1cn(-c2ccccc2)c2ncccc21.[I-].
What is the InChIKey of 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide?
The InChIKey is ZOOGXTYVGYPLNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3.C15H16N3.HI/c1-11(2)18-14-8-5-9-17-16(14)19-13-7-4-3-6-12(13)10-15(18)19;1-12(2)17-11-18(13-7-4-3-5-8-13)15-14(17)9-6-10-16-15;/h3-9,11,15H,10H2,1-2H3;3-12H,1-2H3;1H/q;+1;/p-1.
What are the key properties of 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide?
3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide has a molecular weight of 616.55 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;iodide is sourced from PubChem (CID 159164122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).