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

C25H27N2+ — CID 166053973

IUPAC3,7,11,11,14,18,19-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
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3c(ccn3C)[n+]1C)C2(C)C
InChIInChI=1S/C25H27N2/c1-14-10-17-12-15(2)16(3)22-23(17)18(11-14)25(4,5)19-13-21-20(8-9-26(21)6)27(7)24(19)22/h8-13H,1-7H3/q+1
InChIKeyAOTKRHQDTYZPED-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.39
Rot. Bonds

About 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

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 (PubChem CID 166053973) has the molecular formula C25H27N2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,7,11,11,14,18,19-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
PubChem CID166053973
Molecular FormulaC25H27N2+
Molecular Weight355.51 g/mol
Exact Mass355.22
IUPAC Name3,7,11,11,14,18,19-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
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3c(ccn3C)[n+]1C)C2(C)C
InChIInChI=1S/C25H27N2/c1-14-10-17-12-15(2)16(3)22-23(17)18(11-14)25(4,5)19-13-21-20(8-9-26(21)6)27(7)24(19)22/h8-13H,1-7H3/q+1
InChIKeyAOTKRHQDTYZPED-UHFFFAOYSA-N
XLogP5.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7-fluoro-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053457
7-tert-butyl-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053273
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
7-(2,2-dimethylpropyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053304
3,15,19,20-tetramethyl-7-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053978
2,2-dimethyl-3-(3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)propanenitrile
CID 166054648
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
1,3,5,7,7-pentamethyl-6-(2,3,5-trimethylphenyl)indeno[2,1-c]quinolin-5-ium
CID 167354370
3,15,19,20-tetramethyl-8-(2-methylpropyl)-12-oxa-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 166054159
10-cyclohexyl-3,15,19,20-tetramethyl-12-oxa-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 166053782
6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054064

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3c(ccn3C)[n+]1C)C2(C)C.
What is the InChIKey of 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?
The InChIKey is AOTKRHQDTYZPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2/c1-14-10-17-12-15(2)16(3)22-23(17)18(11-14)25(4,5)19-13-21-20(8-9-26(21)6)27(7)24(19)22/h8-13H,1-7H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 355.51 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166053973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).