5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

C32H40NO4+ — CID 123321533

About 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (PubChem CID 123321533) has the molecular formula C32H40NO4+ and a molecular weight of 502.68 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.

Molecular Properties

• Compound Name: 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
• PubChem CID: 123321533
• Molecular Formula: C32H40NO4+
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.30
• IUPAC Name: 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
• SMILES: COc1ccc2c3c1OC1C4(OC)CCC5(CC4COc4ccccc4)C(C2)[N+](C)(CC2CC2)CCC315
• InChI: InChI=1S/C32H40NO4/c1-33(19-21-9-10-21)16-15-31-27-22-11-12-25(34-2)28(27)37-29(31)32(35-3)14-13-30(31,26(33)17-22)18-23(32)20-36-24-7-5-4-6-8-24/h4-8,11-12,21,23,26,29H,9-10,13-20H2,1-3H3/q+1
• InChIKey: HLOOTFAQODXAHN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

The IUPAC name of 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (CID 123321533) is 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.

What is the SMILES notation for 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

The canonical SMILES for 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is COc1ccc2c3c1OC1C4(OC)CCC5(CC4COc4ccccc4)C(C2)[N+](C)(CC2CC2)CCC315.

What is the InChIKey of 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

The InChIKey is HLOOTFAQODXAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40NO4/c1-33(19-21-9-10-21)16-15-31-27-22-11-12-25(34-2)28(27)37-29(31)32(35-3)14-13-30(31,26(33)17-22)18-23(32)20-36-24-7-5-4-6-8-24/h4-8,11-12,21,23,26,29H,9-10,13-20H2,1-3H3/q+1.

What are the key properties of 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene has a molecular weight of 502.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is sourced from PubChem (CID 123321533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).