(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate

C136H160N14O29S7 — CID 159885610

IUPAC(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(OC)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccccc3CC)cc2)C1=O.CCCc1ccccc1OS(=O)(=O)c1ccc(N2CCN(CCC)C2=O)cc1
InChIInChI=1S/C21H26N2O4S.C20H24N2O4S.C19H22N2O5S.4C19H22N2O4S/c1-3-7-17-8-5-6-9-20(17)27-28(25,26)19-12-10-18(11-13-19)23-16-15-22(14-4-2)21(23)24;1-3-13-21-14-15-22(20(21)23)17-9-11-18(12-10-17)27(24,25)26-19-8-6-5-7-16(19)4-2;1-3-11-20-12-13-21(19(20)22)15-7-9-18(10-8-15)27(23,24)26-17-6-4-5-16(14-17)25-2;2*1-3-12-20-13-14-21(19(20)22)16-6-10-18(11-7-16)26(23,24)25-17-8-4-15(2)5-9-17;2*1-3-11-20-12-13-21(19(20)22)16-7-9-18(10-8-16)26(23,24)25-17-6-4-5-15(2)14-17/h5-6,8-13H,3-4,7,14-16H2,1-2H3;5-12H,3-4,13-15H2,1-2H3;4-10,14H,3,11-13H2,1-2H3;2*4-11H,3,12-14H2,1-2H3;2*4-10,14H,3,11-13H2,1-2H3
InChIKeyNUCCDJBBYVOTSQ-UHFFFAOYSA-N
MW2679.31 g/mol
LogP24.50
Rot. Bonds46

About (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate

(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (PubChem CID 159885610) has the molecular formula C136H160N14O29S7 and a molecular weight of 2679.31 g/mol. Its IUPAC name is (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
PubChem CID159885610
Molecular FormulaC136H160N14O29S7
Molecular Weight2679.31 g/mol
Exact Mass2676.95
IUPAC Name(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(OC)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccccc3CC)cc2)C1=O.CCCc1ccccc1OS(=O)(=O)c1ccc(N2CCN(CCC)C2=O)cc1
InChIInChI=1S/C21H26N2O4S.C20H24N2O4S.C19H22N2O5S.4C19H22N2O4S/c1-3-7-17-8-5-6-9-20(17)27-28(25,26)19-12-10-18(11-13-19)23-16-15-22(14-4-2)21(23)24;1-3-13-21-14-15-22(20(21)23)17-9-11-18(12-10-17)27(24,25)26-19-8-6-5-7-16(19)4-2;1-3-11-20-12-13-21(19(20)22)15-7-9-18(10-8-15)27(23,24)26-17-6-4-5-16(14-17)25-2;2*1-3-12-20-13-14-21(19(20)22)16-6-10-18(11-7-16)26(23,24)25-17-8-4-15(2)5-9-17;2*1-3-11-20-12-13-21(19(20)22)16-7-9-18(10-8-16)26(23,24)25-17-6-4-5-15(2)14-17/h5-6,8-13H,3-4,7,14-16H2,1-2H3;5-12H,3-4,13-15H2,1-2H3;4-10,14H,3,11-13H2,1-2H3;2*4-11H,3,12-14H2,1-2H3;2*4-10,14H,3,11-13H2,1-2H3
InChIKeyNUCCDJBBYVOTSQ-UHFFFAOYSA-N
XLogP24.50
TPSA477.67 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds46
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002679.31
LogP ≤ 524.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (CID 159885610) is (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(OC)c3)cc2)C1=O.CCCN1CCN(c2ccc(S(=O)(=O)Oc3ccccc3CC)cc2)C1=O.CCCc1ccccc1OS(=O)(=O)c1ccc(N2CCN(CCC)C2=O)cc1.
What is the InChIKey of (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The InChIKey is NUCCDJBBYVOTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S.C20H24N2O4S.C19H22N2O5S.4C19H22N2O4S/c1-3-7-17-8-5-6-9-20(17)27-28(25,26)19-12-10-18(11-13-19)23-16-15-22(14-4-2)21(23)24;1-3-13-21-14-15-22(20(21)23)17-9-11-18(12-10-17)27(24,25)26-19-8-6-5-7-16(19)4-2;1-3-11-20-12-13-21(19(20)22)15-7-9-18(10-8-15)27(23,24)26-17-6-4-5-16(14-17)25-2;2*1-3-12-20-13-14-21(19(20)22)16-6-10-18(11-7-16)26(23,24)25-17-8-4-15(2)5-9-17;2*1-3-11-20-12-13-21(19(20)22)16-7-9-18(10-8-16)26(23,24)25-17-6-4-5-15(2)14-17/h5-6,8-13H,3-4,7,14-16H2,1-2H3;5-12H,3-4,13-15H2,1-2H3;4-10,14H,3,11-13H2,1-2H3;2*4-11H,3,12-14H2,1-2H3;2*4-10,14H,3,11-13H2,1-2H3.
What are the key properties of (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate has a molecular weight of 2679.31 g/mol, XLogP of 24.50, 46 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 159885610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).