9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene

C26H31N2+ — CID 123263742

IUPAC9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
SMILESCCC1(CC)C(C)c2cccc3cc(C(C)(C)C)n4c5ccccc5[n+]1c4c23
InChIInChI=1S/C26H31N2/c1-7-26(8-2)17(3)19-13-11-12-18-16-22(25(4,5)6)27-20-14-9-10-15-21(20)28(26)24(27)23(18)19/h9-17H,7-8H2,1-6H3/q+1
InChIKeyHKQFALWVCLSOOO-UHFFFAOYSA-N
MW371.55 g/mol
LogP6.46
Rot. Bonds2

About 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene

9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene (PubChem CID 123263742) has the molecular formula C26H31N2+ and a molecular weight of 371.55 g/mol. Its IUPAC name is 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene.

Molecular Properties

Compound Name9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
PubChem CID123263742
Molecular FormulaC26H31N2+
Molecular Weight371.55 g/mol
Exact Mass371.25
IUPAC Name9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
SMILESCCC1(CC)C(C)c2cccc3cc(C(C)(C)C)n4c5ccccc5[n+]1c4c23
InChIInChI=1S/C26H31N2/c1-7-26(8-2)17(3)19-13-11-12-18-16-22(25(4,5)6)27-20-14-9-10-15-21(20)28(26)24(27)23(18)19/h9-17H,7-8H2,1-6H3/q+1
InChIKeyHKQFALWVCLSOOO-UHFFFAOYSA-N
XLogP6.46
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene with MolForge

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Related Compounds

9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123968217
9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
CID 123698569
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CID 19993800
5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene
CID 123342916
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CID 123980496
16-bromo-13-tert-butyl-20,21-diethyl-20,21-dimethyl-12,14-diaza-1-azoniaheptacyclo[13.6.2.25,8.02,11.04,9.012,22.019,23]pentacosa-1(22),2(11),3,9,13,15,17,19(23)-octaene
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6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene
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[3,5-bis(2-tert-butylindol-1-yl)phenyl]-triphenylsilane
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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?
The IUPAC name of 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene (CID 123263742) is 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene.
What is the SMILES notation for 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?
The canonical SMILES for 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene is CCC1(CC)C(C)c2cccc3cc(C(C)(C)C)n4c5ccccc5[n+]1c4c23.
What is the InChIKey of 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?
The InChIKey is HKQFALWVCLSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2/c1-7-26(8-2)17(3)19-13-11-12-18-16-22(25(4,5)6)27-20-14-9-10-15-21(20)28(26)24(27)23(18)19/h9-17H,7-8H2,1-6H3/q+1.
What are the key properties of 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?
9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene has a molecular weight of 371.55 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene is sourced from PubChem (CID 123263742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).