5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine

C42H48N6O6S3 — CID 15025915

About 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine

5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine (PubChem CID 15025915) has the molecular formula C42H48N6O6S3 and a molecular weight of 829.08 g/mol. Its IUPAC name is 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

• Compound Name: 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
• PubChem CID: 15025915
• Molecular Formula: C42H48N6O6S3
• Molecular Weight: 829.08 g/mol
• Exact Mass: 828.28
• IUPAC Name: 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
• SMILES: CN(C)c1cccc2c(S(=O)(=O)N3CCN(S(=O)(=O)c4cccc5c(N(C)C)cccc45)CCN(S(=O)(=O)c4cccc5c(N(C)C)cccc45)CC3)cccc12
• InChI: InChI=1S/C42H48N6O6S3/c1-43(2)37-19-7-16-34-31(37)13-10-22-40(34)55(49,50)46-25-27-47(56(51,52)41-23-11-14-32-35(41)17-8-20-38(32)44(3)4)29-30-48(28-26-46)57(53,54)42-24-12-15-33-36(42)18-9-21-39(33)45(5)6/h7-24H,25-30H2,1-6H3
• InChIKey: IDOHIZGNGNRCIQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 121.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.08
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?

The IUPAC name of 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine (CID 15025915) is 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine.

What is the SMILES notation for 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?

The canonical SMILES for 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine is CN(C)c1cccc2c(S(=O)(=O)N3CCN(S(=O)(=O)c4cccc5c(N(C)C)cccc45)CCN(S(=O)(=O)c4cccc5c(N(C)C)cccc45)CC3)cccc12.

What is the InChIKey of 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?

The InChIKey is IDOHIZGNGNRCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O6S3/c1-43(2)37-19-7-16-34-31(37)13-10-22-40(34)55(49,50)46-25-27-47(56(51,52)41-23-11-14-32-35(41)17-8-20-38(32)44(3)4)29-30-48(28-26-46)57(53,54)42-24-12-15-33-36(42)18-9-21-39(33)45(5)6/h7-24H,25-30H2,1-6H3.

What are the key properties of 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?

5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine has a molecular weight of 829.08 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine is sourced from PubChem (CID 15025915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).