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

C27H28NO+ — CID 166053978

About 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

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 (PubChem CID 166053978) has the molecular formula C27H28NO+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166053978
• Molecular Formula: C27H28NO+
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.22
• IUPAC Name: 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
• SMILES: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3cc(CC(C)C)ccc3[n+]1C)O2
• InChI: InChI=1S/C27H28NO/c1-15(2)9-19-7-8-22-20(13-19)14-24-27(28(22)6)25-18(5)17(4)12-21-10-16(3)11-23(29-24)26(21)25/h7-8,10-15H,9H2,1-6H3/q+1
• InChIKey: OBJPONTZWVNTBA-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3cc(CC(C)C)ccc3[n+]1C)O2.

What is the InChIKey of 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?

The InChIKey is OBJPONTZWVNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO/c1-15(2)9-19-7-8-22-20(13-19)14-24-27(28(22)6)25-18(5)17(4)12-21-10-16(3)11-23(29-24)26(21)25/h7-8,10-15H,9H2,1-6H3/q+1.

What are the key properties of 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?

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 has a molecular weight of 382.53 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166053978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).