2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium

C44H41N5O — CID 10009524

About 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium

2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium (PubChem CID 10009524) has the molecular formula C44H41N5O and a molecular weight of 655.85 g/mol. Its IUPAC name is 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium
• PubChem CID: 10009524
• Molecular Formula: C44H41N5O
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.33
• IUPAC Name: 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C)c(C)c[n+]1[O-]
• InChI: InChI=1S/C44H41N5O/c1-4-5-25-42-41(33(3)32(2)31-48(42)50)30-34-26-28-35(29-27-34)39-23-15-16-24-40(39)43-45-46-47-49(43)44(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-24,26-29,31H,4-5,25,30H2,1-3H3
• InChIKey: HEHCRDQOXHFEFE-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 70.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium?

The IUPAC name of 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium (CID 10009524) is 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium.

What is the SMILES notation for 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium?

The canonical SMILES for 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium is CCCCc1c(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C)c(C)c[n+]1[O-].

What is the InChIKey of 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium?

The InChIKey is HEHCRDQOXHFEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N5O/c1-4-5-25-42-41(33(3)32(2)31-48(42)50)30-34-26-28-35(29-27-34)39-23-15-16-24-40(39)43-45-46-47-49(43)44(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-24,26-29,31H,4-5,25,30H2,1-3H3.

What are the key properties of 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium?

2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium has a molecular weight of 655.85 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-4,5-dimethyl-1-oxido-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 10009524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).