6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene

C29H28NO+ — CID 164722444

About 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene

6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene (PubChem CID 164722444) has the molecular formula C29H28NO+ and a molecular weight of 406.55 g/mol. Its IUPAC name is 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene.

Molecular Properties

• Compound Name: 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
• PubChem CID: 164722444
• Molecular Formula: C29H28NO+
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.22
• IUPAC Name: 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
• SMILES: Cc1c2c(c3c4c(cccc14)CCC3)Oc1cc(C3CCCC3)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C29H28NO/c1-17-22-11-5-9-19-10-6-12-23(26(19)22)29-25(17)28-27-20(13-14-30(28)2)15-21(16-24(27)31-29)18-7-3-4-8-18/h5,9,11,13-16,18H,3-4,6-8,10,12H2,1-2H3/q+1
• InChIKey: USGONAVPEBGBOG-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	7.04
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 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

The IUPAC name of 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene (CID 164722444) is 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene.

What is the SMILES notation for 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

The canonical SMILES for 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene is Cc1c2c(c3c4c(cccc14)CCC3)Oc1cc(C3CCCC3)cc3cc[n+](C)c-2c13.

What is the InChIKey of 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

The InChIKey is USGONAVPEBGBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NO/c1-17-22-11-5-9-19-10-6-12-23(26(19)22)29-25(17)28-27-20(13-14-30(28)2)15-21(16-24(27)31-29)18-7-3-4-8-18/h5,9,11,13-16,18H,3-4,6-8,10,12H2,1-2H3/q+1.

What are the key properties of 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene has a molecular weight of 406.55 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene is sourced from PubChem (CID 164722444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).