3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C29H32NO+ — CID 166054295

About 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166054295) has the molecular formula C29H32NO+ and a molecular weight of 410.58 g/mol. Its IUPAC name is 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 166054295
• Molecular Formula: C29H32NO+
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.25
• IUPAC Name: 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: Cc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(cc2c(C(C)C)cccc2[n+]1C)O3
• InChI: InChI=1S/C29H32NO/c1-16(2)11-20-13-21-12-18(5)19(6)27-28(21)25(14-20)31-26-15-23-22(17(3)4)9-8-10-24(23)30(7)29(26)27/h8-10,12-17H,11H2,1-7H3/q+1
• InChIKey: ALYPETHEFSMVCV-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166054295) is 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(cc2c(C(C)C)cccc2[n+]1C)O3.

What is the InChIKey of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is ALYPETHEFSMVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO/c1-16(2)11-20-13-21-12-18(5)19(6)27-28(21)25(14-20)31-26-15-23-22(17(3)4)9-8-10-24(23)30(7)29(26)27/h8-10,12-17H,11H2,1-7H3/q+1.

What are the key properties of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 410.58 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166054295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).