5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene

C26H31N2+ — CID 123631508

IUPAC5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene
SMILESCCC1(CC)Cc2cccc3c2-c2n(cc[n+]21)-c1c(C(C)C)cccc1C3C
InChIInChI=1S/C26H31N2/c1-6-26(7-2)16-19-10-8-12-21-18(5)22-13-9-11-20(17(3)4)24(22)27-14-15-28(26)25(27)23(19)21/h8-15,17-18H,6-7,16H2,1-5H3/q+1
InChIKeyQPIITQGEEQOVTP-UHFFFAOYSA-N
MW371.55 g/mol
LogP6.09
Rot. Bonds3

About 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene

5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene (PubChem CID 123631508) has the molecular formula C26H31N2+ and a molecular weight of 371.55 g/mol. Its IUPAC name is 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene.

Molecular Properties

Compound Name5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene
PubChem CID123631508
Molecular FormulaC26H31N2+
Molecular Weight371.55 g/mol
Exact Mass371.25
IUPAC Name5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene
SMILESCCC1(CC)Cc2cccc3c2-c2n(cc[n+]21)-c1c(C(C)C)cccc1C3C
InChIInChI=1S/C26H31N2/c1-6-26(7-2)16-19-10-8-12-21-18(5)22-13-9-11-20(17(3)4)24(22)27-14-15-28(26)25(27)23(19)21/h8-15,17-18H,6-7,16H2,1-5H3/q+1
InChIKeyQPIITQGEEQOVTP-UHFFFAOYSA-N
XLogP6.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
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1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
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CID 139124493
CID 139124493
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
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CID 58240311
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-ethylimidazolidine
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bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
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5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene?
The IUPAC name of 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene (CID 123631508) is 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene.
What is the SMILES notation for 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene?
The canonical SMILES for 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene is CCC1(CC)Cc2cccc3c2-c2n(cc[n+]21)-c1c(C(C)C)cccc1C3C.
What is the InChIKey of 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene?
The InChIKey is QPIITQGEEQOVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2/c1-6-26(7-2)16-19-10-8-12-21-18(5)22-13-9-11-20(17(3)4)24(22)27-14-15-28(26)25(27)23(19)21/h8-15,17-18H,6-7,16H2,1-5H3/q+1.
What are the key properties of 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene?
5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene has a molecular weight of 371.55 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene is sourced from PubChem (CID 123631508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).