4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

C30H51N5O4S2 — CID 139491069

About 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (PubChem CID 139491069) has the molecular formula C30H51N5O4S2 and a molecular weight of 609.90 g/mol. Its IUPAC name is 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
• PubChem CID: 139491069
• Molecular Formula: C30H51N5O4S2
• Molecular Weight: 609.90 g/mol
• Exact Mass: 609.34
• IUPAC Name: 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
• SMILES: C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCCCC2)C1
• InChI: InChI=1S/C30H51N5O4S2/c1-27-24-34(40(36,37)30-16-14-29(15-17-30)31(2)3)22-10-18-32(26-28-12-6-4-7-13-28)19-11-23-35(25-27)41(38,39)33-20-8-5-9-21-33/h14-17,28H,1,4-13,18-26H2,2-3H3
• InChIKey: LBQWQUVNDLYCAN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 84.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.90
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The IUPAC name of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (CID 139491069) is 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCCCC2)C1.

What is the InChIKey of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The InChIKey is LBQWQUVNDLYCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N5O4S2/c1-27-24-34(40(36,37)30-16-14-29(15-17-30)31(2)3)22-10-18-32(26-28-12-6-4-7-13-28)19-11-23-35(25-27)41(38,39)33-20-8-5-9-21-33/h14-17,28H,1,4-13,18-26H2,2-3H3.

What are the key properties of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline has a molecular weight of 609.90 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is sourced from PubChem (CID 139491069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).