13,13-dibutyl-10,16-diphenyl-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 bromide

C42H42BrN — CID 159201858

About 13,13-dibutyl-10,16-diphenyl-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 bromide

13,13-dibutyl-10,16-diphenyl-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 bromide (PubChem CID 159201858) has the molecular formula C42H42BrN and a molecular weight of 640.71 g/mol. Its IUPAC name is 13,13-dibutyl-10,16-diphenyl-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 bromide.

Molecular Properties

• Compound Name: 13,13-dibutyl-10,16-diphenyl-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 bromide
• PubChem CID: 159201858
• Molecular Formula: C42H42BrN
• Molecular Weight: 640.71 g/mol
• Exact Mass: 639.25
• IUPAC Name: 13,13-dibutyl-10,16-diphenyl-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 bromide
• SMILES: CCCC[N+]1(CCCC)Cc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-]
• InChI: InChI=1S/C42H42N.BrH/c1-3-5-25-43(26-6-4-2)29-39-37(31-17-9-7-10-18-31)27-33-21-13-15-23-35(33)41(39)42-36-24-16-14-22-34(36)28-38(40(42)30-43)32-19-11-8-12-20-32;/h7-24,27-28H,3-6,25-26,29-30H2,1-2H3;1H/q+1;/p-1
• InChIKey: DLWSRUAYGZMLKH-UHFFFAOYSA-M
• XLogP: 8.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-diphenyl-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 bromide?

The IUPAC name of 13,13-dibutyl-10,16-diphenyl-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 bromide (CID 159201858) is 13,13-dibutyl-10,16-diphenyl-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 bromide.

What is the SMILES notation for 13,13-dibutyl-10,16-diphenyl-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 bromide?

The canonical SMILES for 13,13-dibutyl-10,16-diphenyl-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 bromide is CCCC[N+]1(CCCC)Cc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-].

What is the InChIKey of 13,13-dibutyl-10,16-diphenyl-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 bromide?

The InChIKey is DLWSRUAYGZMLKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H42N.BrH/c1-3-5-25-43(26-6-4-2)29-39-37(31-17-9-7-10-18-31)27-33-21-13-15-23-35(33)41(39)42-36-24-16-14-22-34(36)28-38(40(42)30-43)32-19-11-8-12-20-32;/h7-24,27-28H,3-6,25-26,29-30H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 13,13-dibutyl-10,16-diphenyl-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 bromide?

13,13-dibutyl-10,16-diphenyl-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 bromide has a molecular weight of 640.71 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dibutyl-10,16-diphenyl-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 bromide is sourced from PubChem (CID 159201858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).