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

C28H27N2O+ — CID 166054648

About 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

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 (PubChem CID 166054648) has the molecular formula C28H27N2O+ and a molecular weight of 407.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166054648
• Molecular Formula: C28H27N2O+
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.21
• IUPAC Name: 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
• SMILES: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3ccc(CC(C)(C)C#N)cc3[n+]1C)O2
• InChI: InChI=1S/C28H27N2O/c1-16-9-21-11-17(2)18(3)25-26(21)23(10-16)31-24-13-20-8-7-19(14-28(4,5)15-29)12-22(20)30(6)27(24)25/h7-13H,14H2,1-6H3/q+1
• InChIKey: LKEAZPDEJLCFIL-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 36.90 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3ccc(CC(C)(C)C#N)cc3[n+]1C)O2.

What is the InChIKey of 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?

The InChIKey is LKEAZPDEJLCFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2O/c1-16-9-21-11-17(2)18(3)25-26(21)23(10-16)31-24-13-20-8-7-19(14-28(4,5)15-29)12-22(20)30(6)27(24)25/h7-13H,14H2,1-6H3/q+1.

What are the key properties of 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?

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 has a molecular weight of 407.54 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166054648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).