N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine

C42H59N4O2+3 — CID 157327217

About N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine

N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine (PubChem CID 157327217) has the molecular formula C42H59N4O2+3 and a molecular weight of 651.96 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine
• PubChem CID: 157327217
• Molecular Formula: C42H59N4O2+3
• Molecular Weight: 651.96 g/mol
• Exact Mass: 651.46
• IUPAC Name: N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine
• SMILES: CN(C)c1cc[n+](CCCCc2ccc3c(c2C(C)(C)C)OC24Oc5c(cc(C(C)(C)C)cc5C(C)(C)C)C=[N+]2CC(C)(C)[N+]4=C3)cc1
• InChI: InChI=1S/C42H59N4O2/c1-38(2,3)32-24-31-26-45-28-41(10,11)46-27-30-18-17-29(16-14-15-21-44-22-19-33(20-23-44)43(12)13)35(40(7,8)9)37(30)48-42(45,46)47-36(31)34(25-32)39(4,5)6/h17-20,22-27H,14-16,21,28H2,1-13H3/q+3
• InChIKey: GLCUCQREPNZQFF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.96
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine?

The IUPAC name of N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine (CID 157327217) is N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine.

What is the SMILES notation for N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine?

The canonical SMILES for N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine is CN(C)c1cc[n+](CCCCc2ccc3c(c2C(C)(C)C)OC24Oc5c(cc(C(C)(C)C)cc5C(C)(C)C)C=[N+]2CC(C)(C)[N+]4=C3)cc1.

What is the InChIKey of N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine?

The InChIKey is GLCUCQREPNZQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N4O2/c1-38(2,3)32-24-31-26-45-28-41(10,11)46-27-30-18-17-29(16-14-15-21-44-22-19-33(20-23-44)43(12)13)35(40(7,8)9)37(30)48-42(45,46)47-36(31)34(25-32)39(4,5)6/h17-20,22-27H,14-16,21,28H2,1-13H3/q+3.

What are the key properties of N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine?

N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine has a molecular weight of 651.96 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 157327217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).