8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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

C28H29N2O+ — CID 166053553

About 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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

8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 166053553) has the molecular formula C28H29N2O+ and a molecular weight of 409.55 g/mol. Its IUPAC name is 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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: 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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: 166053553
• Molecular Formula: C28H29N2O+
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.23
• IUPAC Name: 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(nc3c(CC4CCCC4)cccc3[n+]1C)O2
• InChI: InChI=1S/C28H29N2O/c1-16-12-21-14-17(2)18(3)24-25(21)23(13-16)31-28-27(24)30(4)22-11-7-10-20(26(22)29-28)15-19-8-5-6-9-19/h7,10-14,19H,5-6,8-9,15H2,1-4H3/q+1
• InChIKey: SZHNRSYEAQZDET-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 166053553) is 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(nc3c(CC4CCCC4)cccc3[n+]1C)O2.

What is the InChIKey of 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 SZHNRSYEAQZDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2O/c1-16-12-21-14-17(2)18(3)24-25(21)23(13-16)31-28-27(24)30(4)22-11-7-10-20(26(22)29-28)15-19-8-5-6-9-19/h7,10-14,19H,5-6,8-9,15H2,1-4H3/q+1.

What are the key properties of 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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?

8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 409.55 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-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 166053553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).