6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole

C40H56N4O4S — CID 59085290

IUPAC6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole
SMILES[C-]#[N+]C1=CC2N=C(c3ccc(NS(=O)Oc4ccc(CCCCCCCC)cc4OCCCCCCCC)cc3)NC2C1C(=O)C(C)(C)C
InChIInChI=1S/C40H56N4O4S/c1-7-9-11-13-15-17-19-29-20-25-34(35(27-29)47-26-18-16-14-12-10-8-2)48-49(46)44-31-23-21-30(22-24-31)39-42-33-28-32(41-6)36(37(33)43-39)38(45)40(3,4)5/h20-25,27-28,33,36-37,44H,7-19,26H2,1-5H3,(H,42,43)
InChIKeyUZEVCYPCZDXFSM-UHFFFAOYSA-N
MW688.98 g/mol
LogP9.53
Rot. Bonds21

About 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole

6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole (PubChem CID 59085290) has the molecular formula C40H56N4O4S and a molecular weight of 688.98 g/mol. Its IUPAC name is 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole.

Molecular Properties

Compound Name6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole
PubChem CID59085290
Molecular FormulaC40H56N4O4S
Molecular Weight688.98 g/mol
Exact Mass688.40
IUPAC Name6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole
SMILES[C-]#[N+]C1=CC2N=C(c3ccc(NS(=O)Oc4ccc(CCCCCCCC)cc4OCCCCCCCC)cc3)NC2C1C(=O)C(C)(C)C
InChIInChI=1S/C40H56N4O4S/c1-7-9-11-13-15-17-19-29-20-25-34(35(27-29)47-26-18-16-14-12-10-8-2)48-49(46)44-31-23-21-30(22-24-31)39-42-33-28-32(41-6)36(37(33)43-39)38(45)40(3,4)5/h20-25,27-28,33,36-37,44H,7-19,26H2,1-5H3,(H,42,43)
InChIKeyUZEVCYPCZDXFSM-UHFFFAOYSA-N
XLogP9.53
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.98
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole?
The IUPAC name of 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole (CID 59085290) is 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole.
What is the SMILES notation for 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole?
The canonical SMILES for 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole is [C-]#[N+]C1=CC2N=C(c3ccc(NS(=O)Oc4ccc(CCCCCCCC)cc4OCCCCCCCC)cc3)NC2C1C(=O)C(C)(C)C.
What is the InChIKey of 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole?
The InChIKey is UZEVCYPCZDXFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O4S/c1-7-9-11-13-15-17-19-29-20-25-34(35(27-29)47-26-18-16-14-12-10-8-2)48-49(46)44-31-23-21-30(22-24-31)39-42-33-28-32(41-6)36(37(33)43-39)38(45)40(3,4)5/h20-25,27-28,33,36-37,44H,7-19,26H2,1-5H3,(H,42,43).
What are the key properties of 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole?
6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole has a molecular weight of 688.98 g/mol, XLogP of 9.53, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole is sourced from PubChem (CID 59085290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).