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

C37H45N2+ — CID 123808521

IUPAC9-[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
SMILESCCC1(C)c2cccc3c4ccccc4n4c(-c5c(CC(C)C)cccc5CC(C)C)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C37H45N2/c1-9-36(7)30-19-14-18-29-28-17-11-12-20-31(28)39-32(23-38(35(39)34(29)30)37(36,8)10-2)33-26(21-24(3)4)15-13-16-27(33)22-25(5)6/h11-20,23-25H,9-10,21-22H2,1-8H3/q+1
InChIKeyDMURRNJCRFWNIC-UHFFFAOYSA-N
MW517.78 g/mol
LogP9.40
Rot. Bonds7

About 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

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 (PubChem CID 123808521) has the molecular formula C37H45N2+ and a molecular weight of 517.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID123808521
Molecular FormulaC37H45N2+
Molecular Weight517.78 g/mol
Exact Mass517.36
IUPAC Name9-[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
SMILESCCC1(C)c2cccc3c4ccccc4n4c(-c5c(CC(C)C)cccc5CC(C)C)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C37H45N2/c1-9-36(7)30-19-14-18-29-28-17-11-12-20-31(28)39-32(23-38(35(39)34(29)30)37(36,8)10-2)33-26(21-24(3)4)15-13-16-27(33)22-25(5)6/h11-20,23-25H,9-10,21-22H2,1-8H3/q+1
InChIKeyDMURRNJCRFWNIC-UHFFFAOYSA-N
XLogP9.40
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
CID 123726906
9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene
CID 123938429
5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium
CID 123195981
3-[2,6-bis(2-methylpropyl)phenyl]-12-butan-2-ylimidazo[1,2-f]phenanthridine
CID 144782387
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]-1,12-dimethylimidazo[1,5-f]phenanthridine
CID 165169299
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
9-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)-12,15-diethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,11(21),16,18-octaene
CID 123982925
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
12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123815500
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]-2-(2-phenylpropan-2-yl)imidazo[1,2-f]phenanthridine
CID 140760569

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C)c2cccc3c4ccccc4n4c(-c5c(CC(C)C)cccc5CC(C)C)c[n+](c4c23)C1(C)CC.
What is the InChIKey of 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?
The InChIKey is DMURRNJCRFWNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N2/c1-9-36(7)30-19-14-18-29-28-17-11-12-20-31(28)39-32(23-38(35(39)34(29)30)37(36,8)10-2)33-26(21-24(3)4)15-13-16-27(33)22-25(5)6/h11-20,23-25H,9-10,21-22H2,1-8H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 517.78 g/mol, XLogP of 9.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123808521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).