15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C29H30NO+ — CID 164722128

About 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164722128) has the molecular formula C29H30NO+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• PubChem CID: 164722128
• Molecular Formula: C29H30NO+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.23
• IUPAC Name: 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• SMILES: Cc1c(CC2CCCC2)cc2cc[n+](C)c3c2c1Oc1c-3c(C)c2ccccc2c1C
• InChI: InChI=1S/C29H30NO/c1-17-22(15-20-9-5-6-10-20)16-21-13-14-30(4)27-25-18(2)23-11-7-8-12-24(23)19(3)29(25)31-28(17)26(21)27/h7-8,11-14,16,20H,5-6,9-10,15H2,1-4H3/q+1
• InChIKey: VXWJUIJZIVKBQM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	7.25
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 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The IUPAC name of 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 164722128) is 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

What is the SMILES notation for 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The canonical SMILES for 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is Cc1c(CC2CCCC2)cc2cc[n+](C)c3c2c1Oc1c-3c(C)c2ccccc2c1C.

What is the InChIKey of 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The InChIKey is VXWJUIJZIVKBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NO/c1-17-22(15-20-9-5-6-10-20)16-21-13-14-30(4)27-25-18(2)23-11-7-8-12-24(23)19(3)29(25)31-28(17)26(21)27/h7-8,11-14,16,20H,5-6,9-10,15H2,1-4H3/q+1.

What are the key properties of 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 408.57 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164722128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).