13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C44H46NO4S2+ — CID 11297316

About 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 11297316) has the molecular formula C44H46NO4S2+ and a molecular weight of 716.99 g/mol. Its IUPAC name is 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

• Compound Name: 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
• PubChem CID: 11297316
• Molecular Formula: C44H46NO4S2+
• Molecular Weight: 716.99 g/mol
• Exact Mass: 716.29
• IUPAC Name: 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
• SMILES: CCCC[N+]1(CCCC)Cc2c(-c3ccc(S(C)(=O)=O)cc3)cc3ccccc3c2-c2c(c(-c3ccc(S(C)(=O)=O)cc3)cc3ccccc23)C1
• InChI: InChI=1S/C44H46NO4S2/c1-5-7-25-45(26-8-6-2)29-41-39(31-17-21-35(22-18-31)50(3,46)47)27-33-13-9-11-15-37(33)43(41)44-38-16-12-10-14-34(38)28-40(42(44)30-45)32-19-23-36(24-20-32)51(4,48)49/h9-24,27-28H,5-8,25-26,29-30H2,1-4H3/q+1
• InChIKey: AUFUMFJERJJTKA-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.99
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The IUPAC name of 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 11297316) is 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

What is the SMILES notation for 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The canonical SMILES for 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CCCC[N+]1(CCCC)Cc2c(-c3ccc(S(C)(=O)=O)cc3)cc3ccccc3c2-c2c(c(-c3ccc(S(C)(=O)=O)cc3)cc3ccccc23)C1.

What is the InChIKey of 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The InChIKey is AUFUMFJERJJTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46NO4S2/c1-5-7-25-45(26-8-6-2)29-41-39(31-17-21-35(22-18-31)50(3,46)47)27-33-13-9-11-15-37(33)43(41)44-38-16-12-10-14-34(38)28-40(42(44)30-45)32-19-23-36(24-20-32)51(4,48)49/h9-24,27-28H,5-8,25-26,29-30H2,1-4H3/q+1.

What are the key properties of 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 716.99 g/mol, XLogP of 10.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 11297316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).