trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium

C24H22NO2+ — CID 163533390

About trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium

trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium (PubChem CID 163533390) has the molecular formula C24H22NO2+ and a molecular weight of 356.45 g/mol. Its IUPAC name is trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium
• PubChem CID: 163533390
• Molecular Formula: C24H22NO2+
• Molecular Weight: 356.45 g/mol
• Exact Mass: 356.16
• IUPAC Name: trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium
• SMILES: C=C(c1c(C)ccc2c1oc1ccc3oc4ccccc4c3c12)[N+](C)(C)C
• InChI: InChI=1S/C24H22NO2/c1-14-10-11-17-23-20(27-24(17)21(14)15(2)25(3,4)5)13-12-19-22(23)16-8-6-7-9-18(16)26-19/h6-13H,2H2,1,3-5H3/q+1
• InChIKey: BGFWMKKVLUSJLS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.45
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium?

The IUPAC name of trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium (CID 163533390) is trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium.

What is the SMILES notation for trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium?

The canonical SMILES for trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium is C=C(c1c(C)ccc2c1oc1ccc3oc4ccccc4c3c12)[N+](C)(C)C.

What is the InChIKey of trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium?

The InChIKey is BGFWMKKVLUSJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22NO2/c1-14-10-11-17-23-20(27-24(17)21(14)15(2)25(3,4)5)13-12-19-22(23)16-8-6-7-9-18(16)26-19/h6-13H,2H2,1,3-5H3/q+1.

What are the key properties of trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium?

trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium has a molecular weight of 356.45 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[1-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)ethenyl]azanium is sourced from PubChem (CID 163533390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).