15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C28H28NO+ — CID 164723407

About 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 164723407) has the molecular formula C28H28NO+ and a molecular weight of 394.54 g/mol. Its IUPAC name is 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• PubChem CID: 164723407
• Molecular Formula: C28H28NO+
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.22
• IUPAC Name: 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• SMILES: Cc1ccc2c(C)c3c(c(C)c2c1)Oc1cc(C2CCCC2)cc2cc[n+](C)c-3c12
• InChI: InChI=1S/C28H28NO/c1-16-9-10-22-17(2)25-27-26-20(11-12-29(27)4)14-21(19-7-5-6-8-19)15-24(26)30-28(25)18(3)23(22)13-16/h9-15,19H,5-8H2,1-4H3/q+1
• InChIKey: NPQWGVKCGJRZOT-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	7.17
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-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The IUPAC name of 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 164723407) is 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

What is the SMILES notation for 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The canonical SMILES for 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1ccc2c(C)c3c(c(C)c2c1)Oc1cc(C2CCCC2)cc2cc[n+](C)c-3c12.

What is the InChIKey of 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The InChIKey is NPQWGVKCGJRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO/c1-16-9-10-22-17(2)25-27-26-20(11-12-29(27)4)14-21(19-7-5-6-8-19)15-24(26)30-28(25)18(3)23(22)13-16/h9-15,19H,5-8H2,1-4H3/q+1.

What are the key properties of 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 394.54 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 164723407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).