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

C27H28NO+ — CID 166053273

About 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

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 (PubChem CID 166053273) has the molecular formula C27H28NO+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166053273
• Molecular Formula: C27H28NO+
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.22
• IUPAC Name: 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
• SMILES: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3cc(C(C)(C)C)ccc3[n+]1C)O2
• InChI: InChI=1S/C27H28NO/c1-15-10-19-12-16(2)17(3)24-25(19)22(11-15)29-23-14-18-13-20(27(4,5)6)8-9-21(18)28(7)26(23)24/h8-14H,1-7H3/q+1
• InChIKey: RTWXIFXYYNGLPG-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	6.81
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is RTWXIFXYYNGLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO/c1-15-10-19-12-16(2)17(3)24-25(19)22(11-15)29-23-14-18-13-20(27(4,5)6)8-9-21(18)28(7)26(23)24/h8-14H,1-7H3/q+1.

What are the key properties of 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?

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 has a molecular weight of 382.53 g/mol, XLogP of 6.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166053273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).