4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride

C32H49ClN4O5S2 — CID 166635374

About 4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride

4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride (PubChem CID 166635374) has the molecular formula C32H49ClN4O5S2 and a molecular weight of 669.35 g/mol. Its IUPAC name is 4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride.

Molecular Properties

• Compound Name: 4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride
• PubChem CID: 166635374
• Molecular Formula: C32H49ClN4O5S2
• Molecular Weight: 669.35 g/mol
• Exact Mass: 668.28
• IUPAC Name: 4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride
• SMILES: C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N(C)C)cc2)C1.Cl
• InChI: InChI=1S/C32H48N4O5S2.ClH/c1-27-24-35(42(37,38)31-16-12-29(13-17-31)33(2)3)22-8-20-34(26-28-10-6-5-7-11-28)21-9-23-36(25-27)43(39,40)32-18-14-30(41-4)15-19-32;/h12-19,28H,1,5-11,20-26H2,2-4H3;1H
• InChIKey: VQBOLNUUNQOEKT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 90.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.35
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride (CID 166635374) is 4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride.

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

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

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

The InChIKey is VQBOLNUUNQOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O5S2.ClH/c1-27-24-35(42(37,38)31-16-12-29(13-17-31)33(2)3)22-8-20-34(26-28-10-6-5-7-11-28)21-9-23-36(25-27)43(39,40)32-18-14-30(41-4)15-19-32;/h12-19,28H,1,5-11,20-26H2,2-4H3;1H.

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

4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride has a molecular weight of 669.35 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 166635374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).