3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

C34H42N3+ — CID 140932615

IUPAC3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
SMILESCc1c(C(C)(C)C)cnc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)c[n+](C)c3c12
InChIInChI=1S/C34H42N3/c1-21(2)17-24-13-12-14-25(18-22(3)4)31(24)29-20-36(9)33-30-23(5)27(34(6,7)8)19-35-32(30)26-15-10-11-16-28(26)37(29)33/h10-16,19-22H,17-18H2,1-9H3/q+1
InChIKeyQWNCGRHLSSVLDG-UHFFFAOYSA-N
MW492.73 g/mol
LogP8.14
Rot. Bonds5

About 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene (PubChem CID 140932615) has the molecular formula C34H42N3+ and a molecular weight of 492.73 g/mol. Its IUPAC name is 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
PubChem CID140932615
Molecular FormulaC34H42N3+
Molecular Weight492.73 g/mol
Exact Mass492.34
IUPAC Name3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
SMILESCc1c(C(C)(C)C)cnc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)c[n+](C)c3c12
InChIInChI=1S/C34H42N3/c1-21(2)17-24-13-12-14-25(18-22(3)4)31(24)29-20-36(9)33-30-23(5)27(34(6,7)8)19-35-32(30)26-15-10-11-16-28(26)37(29)33/h10-16,19-22H,17-18H2,1-9H3/q+1
InChIKeyQWNCGRHLSSVLDG-UHFFFAOYSA-N
XLogP8.14
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 140932621
9-[2,6-bis(2-methylpropyl)phenyl]-12,13-diethyl-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),14,16-octaene
CID 123808521
3-[2,6-bis(2-methylpropyl)phenyl]-12-propan-2-ylimidazo[1,2-f]phenanthridine;ethane
CID 145008568
3-[2,6-bis(2-methylpropyl)phenyl]-12-butan-2-ylimidazo[1,2-f]phenanthridine
CID 144782387
3-[2,6-bis(2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 160802426
3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,5-f]phenanthridine
CID 165169299
3-[2,6-bis(2-methylpropyl)phenyl]-2-(2-phenylpropan-2-yl)imidazo[1,2-f]phenanthridine
CID 140760569
3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine
CID 157249771
11,14-dimethyl-3-(2-methylpropyl)-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170685105
5-methyl-2-(2-methylpropyl)pyrimido[5,4-b]indole
CID 67988435
10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168732982
3,21-dimethyl-10,12-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-11,12-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12,17-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;3,21-dimethyl-16,17-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;3,21-dimethyl-17,18-bis(2-methylpropyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 160681895

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?
The IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene (CID 140932615) is 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?
The canonical SMILES for 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene is Cc1c(C(C)(C)C)cnc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)c[n+](C)c3c12.
What is the InChIKey of 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?
The InChIKey is QWNCGRHLSSVLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N3/c1-21(2)17-24-13-12-14-25(18-22(3)4)31(24)29-20-36(9)33-30-23(5)27(34(6,7)8)19-35-32(30)26-15-10-11-16-28(26)37(29)33/h10-16,19-22H,17-18H2,1-9H3/q+1.
What are the key properties of 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?
3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene has a molecular weight of 492.73 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(2-methylpropyl)phenyl]-9-tert-butyl-5,8-dimethyl-2,11-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 140932615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).