3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C29H32N+ — CID 166053225

IUPAC3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(C(C)C)ccc3c[n+]1C)C2(C)C
InChIInChI=1S/C29H32N/c1-16(2)20-9-10-21-15-30(8)28-25-19(5)18(4)13-22-11-17(3)12-24(26(22)25)29(6,7)27(28)23(21)14-20/h9-16H,1-8H3/q+1
InChIKeyJERBMBYUHCYJRA-UHFFFAOYSA-N
MW394.58 g/mol
LogP7.17
Rot. Bonds1

About 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053225) has the molecular formula C29H32N+ and a molecular weight of 394.58 g/mol. Its IUPAC name is 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166053225
Molecular FormulaC29H32N+
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Name3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(C(C)C)ccc3c[n+]1C)C2(C)C
InChIInChI=1S/C29H32N/c1-16(2)20-9-10-21-15-30(8)28-25-19(5)18(4)13-22-11-17(3)12-24(26(22)25)29(6,7)27(28)23(21)14-20/h9-16H,1-8H3/q+1
InChIKeyJERBMBYUHCYJRA-UHFFFAOYSA-N
XLogP7.17
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053951
3,7,11,11,14,18,19-heptamethyl-7-aza-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166053973
3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 166054690
3,20-dimethyl-7-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053161
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 157157719
3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium
CID 166054424
3,6,11,15,16-pentamethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053858
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
3-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-5-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 159415389
1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409406
3,15,19,20-tetramethyl-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053580

Frequently Asked Questions

What is the IUPAC name of 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053225) is 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(C(C)C)ccc3c[n+]1C)C2(C)C.
What is the InChIKey of 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is JERBMBYUHCYJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N/c1-16(2)20-9-10-21-15-30(8)28-25-19(5)18(4)13-22-11-17(3)12-24(26(22)25)29(6,7)27(28)23(21)14-20/h9-16H,1-8H3/q+1.
What are the key properties of 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 394.58 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,12,15,19,20-hexamethyl-8-propan-2-yl-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).