7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

C38H39N7O+2 — CID 123836383

IUPAC7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
SMILESCCC1(C)n2nc(C)nc2-c2cccc[n+]2C1(CC)CCC[n+]1c(-c2cc3c(cc2C)oc2ccccc23)ccc2nccnc21
InChIInChI=1S/C38H39N7O/c1-6-37(5)38(7-2,44-22-11-10-14-32(44)36-41-26(4)42-45(36)37)18-12-21-43-31(17-16-30-35(43)40-20-19-39-30)28-24-29-27-13-8-9-15-33(27)46-34(29)23-25(28)3/h8-11,13-17,19-20,22-24H,6-7,12,18,21H2,1-5H3/q+2
InChIKeyOIPJZMWAHJDVCT-UHFFFAOYSA-N
MW609.78 g/mol
LogP7.37
Rot. Bonds7

About 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (PubChem CID 123836383) has the molecular formula C38H39N7O+2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.

Molecular Properties

Compound Name7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
PubChem CID123836383
Molecular FormulaC38H39N7O+2
Molecular Weight609.78 g/mol
Exact Mass609.32
IUPAC Name7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
SMILESCCC1(C)n2nc(C)nc2-c2cccc[n+]2C1(CC)CCC[n+]1c(-c2cc3c(cc2C)oc2ccccc23)ccc2nccnc21
InChIInChI=1S/C38H39N7O/c1-6-37(5)38(7-2,44-22-11-10-14-32(44)36-41-26(4)42-45(36)37)18-12-21-43-31(17-16-30-35(43)40-20-19-39-30)28-24-29-27-13-8-9-15-33(27)46-34(29)23-25(28)3/h8-11,13-17,19-20,22-24H,6-7,12,18,21H2,1-5H3/q+2
InChIKeyOIPJZMWAHJDVCT-UHFFFAOYSA-N
XLogP7.37
TPSA77.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene with MolForge

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Related Compounds

14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 123585980
2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene
CID 123720479
trimethyl-[1-methyl-6-(3-methyldibenzofuran-2-yl)pyridin-1-ium-3-yl]silane
CID 167365206
7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
CID 90919421
17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene
CID 123487898
3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
CID 162296056
(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
CID 137454517
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
[(2E)-2-[(3-methyldibenzofuran-2-yl)methylidene]-3-methylidene-5-phosphanylpentyl]phosphane
CID 90278670
14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123845116
7,7,9-trimethylfluoreno[2,3-b][1]benzofuran
CID 129267055
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979

Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The IUPAC name of 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (CID 123836383) is 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.
What is the SMILES notation for 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The canonical SMILES for 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is CCC1(C)n2nc(C)nc2-c2cccc[n+]2C1(CC)CCC[n+]1c(-c2cc3c(cc2C)oc2ccccc23)ccc2nccnc21.
What is the InChIKey of 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The InChIKey is OIPJZMWAHJDVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O/c1-6-37(5)38(7-2,44-22-11-10-14-32(44)36-41-26(4)42-45(36)37)18-12-21-43-31(17-16-30-35(43)40-20-19-39-30)28-24-29-27-13-8-9-15-33(27)46-34(29)23-25(28)3/h8-11,13-17,19-20,22-24H,6-7,12,18,21H2,1-5H3/q+2.
What are the key properties of 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene has a molecular weight of 609.78 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is sourced from PubChem (CID 123836383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).