1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea

C56H84N10O10S2 — CID 162091294

About 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 162091294) has the molecular formula C56H84N10O10S2 and a molecular weight of 1121.48 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
• PubChem CID: 162091294
• Molecular Formula: C56H84N10O10S2
• Molecular Weight: 1121.48 g/mol
• Exact Mass: 1120.58
• IUPAC Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCC=O)NC2=O.Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCO)NC2=O
• InChI: InChI=1S/C28H43N5O5S.C28H41N5O5S/c2*1-21-19-23(32(3)27(29)36)20-22(2)24(21)12-18-39(37,38)33-15-13-28(14-16-33)26(35)30-25(31-28)11-9-7-5-4-6-8-10-17-34/h12,18-20,34H,4-11,13-17H2,1-3H3,(H2,29,36)(H,30,31,35);12,17-20H,4-11,13-16H2,1-3H3,(H2,29,36)(H,30,31,35)/b2*18-12+
• InChIKey: ZDQMJJGWWUTIMU-BUVCPBHVSA-N
• XLogP: 7.40
• TPSA: 287.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.48
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?

The IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea (CID 162091294) is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea.

What is the SMILES notation for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?

The canonical SMILES for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCC=O)NC2=O.Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCO)NC2=O.

What is the InChIKey of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?

The InChIKey is ZDQMJJGWWUTIMU-BUVCPBHVSA-N. The full InChI is InChI=1S/C28H43N5O5S.C28H41N5O5S/c2*1-21-19-23(32(3)27(29)36)20-22(2)24(21)12-18-39(37,38)33-15-13-28(14-16-33)26(35)30-25(31-28)11-9-7-5-4-6-8-10-17-34/h12,18-20,34H,4-11,13-17H2,1-3H3,(H2,29,36)(H,30,31,35);12,17-20H,4-11,13-16H2,1-3H3,(H2,29,36)(H,30,31,35)/b2*18-12+.

What are the key properties of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea has a molecular weight of 1121.48 g/mol, XLogP of 7.40, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 162091294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).