9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane

C39H55N3O6S2 — CID 3011742

About 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane

9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane (PubChem CID 3011742) has the molecular formula C39H55N3O6S2 and a molecular weight of 726.02 g/mol. Its IUPAC name is 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane.

Molecular Properties

• Compound Name: 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane
• PubChem CID: 3011742
• Molecular Formula: C39H55N3O6S2
• Molecular Weight: 726.02 g/mol
• Exact Mass: 725.35
• IUPAC Name: 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane
• SMILES: C=C1CN(S(=O)(=O)c2ccc(COCCCC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(COCCCC)cc2)C1
• InChI: InChI=1S/C39H55N3O6S2/c1-4-6-27-47-32-36-15-19-38(20-16-36)49(43,44)41-25-11-23-40(31-35-13-9-8-10-14-35)24-12-26-42(30-34(3)29-41)50(45,46)39-21-17-37(18-22-39)33-48-28-7-5-2/h8-10,13-22H,3-7,11-12,23-33H2,1-2H3
• InChIKey: VDHZWMRLZDJLTN-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.02
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?

The IUPAC name of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane (CID 3011742) is 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane.

What is the SMILES notation for 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?

The canonical SMILES for 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane is C=C1CN(S(=O)(=O)c2ccc(COCCCC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(COCCCC)cc2)C1.

What is the InChIKey of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?

The InChIKey is VDHZWMRLZDJLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N3O6S2/c1-4-6-27-47-32-36-15-19-38(20-16-36)49(43,44)41-25-11-23-40(31-35-13-9-8-10-14-35)24-12-26-42(30-34(3)29-41)50(45,46)39-21-17-37(18-22-39)33-48-28-7-5-2/h8-10,13-22H,3-7,11-12,23-33H2,1-2H3.

What are the key properties of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?

9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane has a molecular weight of 726.02 g/mol, XLogP of 6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane is sourced from PubChem (CID 3011742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).