5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C29H28NO+ — CID 140871484

About 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 140871484) has the molecular formula C29H28NO+ and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
• PubChem CID: 140871484
• Molecular Formula: C29H28NO+
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.22
• IUPAC Name: 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
• SMILES: Cc1ccccc1-c1c2oc3c4ccc(C5CCCCC5)cc4ccc3c2cc[n+]1C
• InChI: InChI=1S/C29H28NO/c1-19-8-6-7-11-23(19)27-29-26(16-17-30(27)2)25-15-13-22-18-21(20-9-4-3-5-10-20)12-14-24(22)28(25)31-29/h6-8,11-18,20H,3-5,9-10H2,1-2H3/q+1
• InChIKey: DQHZUDDNOBVHCW-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	7.59
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 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The IUPAC name of 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 140871484) is 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

What is the SMILES notation for 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The canonical SMILES for 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is Cc1ccccc1-c1c2oc3c4ccc(C5CCCCC5)cc4ccc3c2cc[n+]1C.

What is the InChIKey of 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The InChIKey is DQHZUDDNOBVHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NO/c1-19-8-6-7-11-23(19)27-29-26(16-17-30(27)2)25-15-13-22-18-21(20-9-4-3-5-10-20)12-14-24(22)28(25)31-29/h6-8,11-18,20H,3-5,9-10H2,1-2H3/q+1.

What are the key properties of 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 406.55 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 140871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).