3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium

C141H143N10+5 — CID 162121592

About 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium

3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium (PubChem CID 162121592) has the molecular formula C141H143N10+5 and a molecular weight of 1977.76 g/mol. Its IUPAC name is 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium.

Molecular Properties

• Compound Name: 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium
• PubChem CID: 162121592
• Molecular Formula: C141H143N10+5
• Molecular Weight: 1977.76 g/mol
• Exact Mass: 1976.15
• IUPAC Name: 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium
• SMILES: CC(C)(C)c1ccc2c(c1)c1cccc3c1c1n2cc[n+]1C3.CC(C)Cc1cccc(CC(C)C)c1-c1c[n+]2c3c4c(cccc4c4ccccc4n13)C2.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.Cc1cccc(C)c1-c1c[n+]2c3c4c(cccc4c4cc(CC(C)(C)C)ccc4n13)C2.c1cc(C2CCCCC2)c(-c2c[n+]3c4c5c(cccc5c5ccccc5n24)C3)c(C2CCCCC2)c1
• InChI: InChI=1S/C34H35N2.C30H31N2.C29H29N2.C28H29N2.C20H19N2/c1-3-11-23(12-4-1)26-17-10-18-27(24-13-5-2-6-14-24)33(26)31-22-35-21-25-15-9-19-29-28-16-7-8-20-30(28)36(31)34(35)32(25)29;1-19(2)15-21-9-7-10-22(16-20(3)4)28(21)27-18-31-17-23-11-8-13-25-24-12-5-6-14-26(24)32(27)30(31)29(23)25;1-18-8-6-9-19(2)26(18)25-17-30-16-21-10-7-11-22-23-14-20(15-29(3,4)5)12-13-24(23)31(25)28(30)27(21)22;1-19(2)25-16-23(21-10-6-5-7-11-21)17-26(20(3)4)27(25)30-15-14-29-18-22-12-8-9-13-24(22)28(29)30;1-20(2,3)14-7-8-17-16(11-14)15-6-4-5-13-12-21-9-10-22(17)19(21)18(13)15/h7-10,15-20,22-24H,1-6,11-14,21H2;5-14,18-20H,15-17H2,1-4H3;6-14,17H,15-16H2,1-5H3;5-17,19-20H,18H2,1-4H3;4-11H,12H2,1-3H3/q5*+1
• InChIKey: LNZLYWNMZUDPIK-UHFFFAOYSA-N
• XLogP: 33.28
• TPSA: 41.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1977.76
LogP ≤ 5	33.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium?

The IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium (CID 162121592) is 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium.

What is the SMILES notation for 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium?

The canonical SMILES for 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium is CC(C)(C)c1ccc2c(c1)c1cccc3c1c1n2cc[n+]1C3.CC(C)Cc1cccc(CC(C)C)c1-c1c[n+]2c3c4c(cccc4c4ccccc4n13)C2.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.Cc1cccc(C)c1-c1c[n+]2c3c4c(cccc4c4cc(CC(C)(C)C)ccc4n13)C2.c1cc(C2CCCCC2)c(-c2c[n+]3c4c5c(cccc5c5ccccc5n24)C3)c(C2CCCCC2)c1.

What is the InChIKey of 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium?

The InChIKey is LNZLYWNMZUDPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N2.C30H31N2.C29H29N2.C28H29N2.C20H19N2/c1-3-11-23(12-4-1)26-17-10-18-27(24-13-5-2-6-14-24)33(26)31-22-35-21-25-15-9-19-29-28-16-7-8-20-30(28)36(31)34(35)32(25)29;1-19(2)15-21-9-7-10-22(16-20(3)4)28(21)27-18-31-17-23-11-8-13-25-24-12-5-6-14-26(24)32(27)30(31)29(23)25;1-18-8-6-9-19(2)26(18)25-17-30-16-21-10-7-11-22-23-14-20(15-29(3,4)5)12-13-24(23)31(25)28(30)27(21)22;1-19(2)25-16-23(21-10-6-5-7-11-21)17-26(20(3)4)27(25)30-15-14-29-18-22-12-8-9-13-24(22)28(29)30;1-20(2,3)14-7-8-17-16(11-14)15-6-4-5-13-12-21-9-10-22(17)19(21)18(13)15/h7-10,15-20,22-24H,1-6,11-14,21H2;5-14,18-20H,15-17H2,1-4H3;6-14,17H,15-16H2,1-5H3;5-17,19-20H,18H2,1-4H3;4-11H,12H2,1-3H3/q5*+1.

What are the key properties of 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium?

3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium has a molecular weight of 1977.76 g/mol, XLogP of 33.28, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;8-tert-butyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-(2,6-dimethylphenyl)-8-(2,2-dimethylpropyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium is sourced from PubChem (CID 162121592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).