15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C27H28NO+ — CID 164722826

About 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164722826) has the molecular formula C27H28NO+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• PubChem CID: 164722826
• Molecular Formula: C27H28NO+
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.22
• IUPAC Name: 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• SMILES: Cc1c2c(c(C)c3c(C)cccc13)Oc1cc(C(C)(C)C)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C27H28NO/c1-15-9-8-10-20-16(2)23-25-24-18(11-12-28(25)7)13-19(27(4,5)6)14-21(24)29-26(23)17(3)22(15)20/h8-14H,1-7H3/q+1
• InChIKey: DDHSRAHAPQHAMI-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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The IUPAC name of 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 164722826) is 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

What is the SMILES notation for 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The canonical SMILES for 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is Cc1c2c(c(C)c3c(C)cccc13)Oc1cc(C(C)(C)C)cc3cc[n+](C)c-2c13.

What is the InChIKey of 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

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

What are the key properties of 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-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 15-tert-butyl-3,8,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164722826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).