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

C27H28NO+ — CID 166054159

About 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

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 (PubChem CID 166054159) has the molecular formula C27H28NO+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166054159
• Molecular Formula: C27H28NO+
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.22
• IUPAC Name: 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
• SMILES: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3c(CC(C)C)cccc3[n+]1C)O2
• InChI: InChI=1S/C27H28NO/c1-15(2)10-19-8-7-9-22-21(19)14-24-27(28(22)6)25-18(5)17(4)13-20-11-16(3)12-23(29-24)26(20)25/h7-9,11-15H,10H2,1-6H3/q+1
• InChIKey: YKGFCYNBFQHEIN-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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3c(CC(C)C)cccc3[n+]1C)O2.

What is the InChIKey of 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?

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

What are the key properties of 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?

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 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-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 is sourced from PubChem (CID 166054159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).