trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane

C88H160N3Na3O20S3 — CID 157231618

IUPACtrisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane
SMILESC.C.C.C.C.C.C.C.C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1.CC(C(=O)O)C(C)C(=O)O.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H46O5S.C12H15N3O3.C10H14O3S.C6H10O4.8CH4.3Na/c2*1-3-5-7-9-11-13-15-17-24-19-20-26(30-21-22-31-32(27,28)29)25(23-24)18-16-14-12-10-8-6-4-2;1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3(5(7)8)4(2)6(9)10;;;;;;;;;;;/h2*19-20,23H,3-18,21-22H2,1-2H3,(H,27,28,29);4-6H,1-3,7-9H2;4-8H,3H2,1-2H3,(H,11,12,13);3-4H,1-2H3,(H,7,8)(H,9,10);8*1H4;;;/q;;;;;;;;;;;;;3*+1/p-3
InChIKeyAUEBNKPBBHNIGX-UHFFFAOYSA-K
MW1745.42 g/mol
LogP12.81
Rot. Bonds51

About trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane

trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane (PubChem CID 157231618) has the molecular formula C88H160N3Na3O20S3 and a molecular weight of 1745.42 g/mol. Its IUPAC name is trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane.

Molecular Properties

Compound Nametrisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane
PubChem CID157231618
Molecular FormulaC88H160N3Na3O20S3
Molecular Weight1745.42 g/mol
Exact Mass1744.05
IUPAC Nametrisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane
SMILESC.C.C.C.C.C.C.C.C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1.CC(C(=O)O)C(C)C(=O)O.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H46O5S.C12H15N3O3.C10H14O3S.C6H10O4.8CH4.3Na/c2*1-3-5-7-9-11-13-15-17-24-19-20-26(30-21-22-31-32(27,28)29)25(23-24)18-16-14-12-10-8-6-4-2;1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3(5(7)8)4(2)6(9)10;;;;;;;;;;;/h2*19-20,23H,3-18,21-22H2,1-2H3,(H,27,28,29);4-6H,1-3,7-9H2;4-8H,3H2,1-2H3,(H,11,12,13);3-4H,1-2H3,(H,7,8)(H,9,10);8*1H4;;;/q;;;;;;;;;;;;;3*+1/p-3
InChIKeyAUEBNKPBBHNIGX-UHFFFAOYSA-K
XLogP12.81
TPSA344.05 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds51
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.42
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane with MolForge

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Related Compounds

sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
CID 22892679
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
sodium 2-(4-nona-1,2,3,4,5,6,7,8-octaenyl-2-nonylphenoxy)ethyl sulfate
CID 20783023
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
CID 161424912
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
CID 173198654
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875

Frequently Asked Questions

What is the IUPAC name of trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane?
The IUPAC name of trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane (CID 157231618) is trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane.
What is the SMILES notation for trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane?
The canonical SMILES for trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane is C.C.C.C.C.C.C.C.C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1.CC(C(=O)O)C(C)C(=O)O.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])c(CCCCCCCCC)c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane?
The InChIKey is AUEBNKPBBHNIGX-UHFFFAOYSA-K. The full InChI is InChI=1S/2C26H46O5S.C12H15N3O3.C10H14O3S.C6H10O4.8CH4.3Na/c2*1-3-5-7-9-11-13-15-17-24-19-20-26(30-21-22-31-32(27,28)29)25(23-24)18-16-14-12-10-8-6-4-2;1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3(5(7)8)4(2)6(9)10;;;;;;;;;;;/h2*19-20,23H,3-18,21-22H2,1-2H3,(H,27,28,29);4-6H,1-3,7-9H2;4-8H,3H2,1-2H3,(H,11,12,13);3-4H,1-2H3,(H,7,8)(H,9,10);8*1H4;;;/q;;;;;;;;;;;;;3*+1/p-3.
What are the key properties of trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane?
trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane has a molecular weight of 1745.42 g/mol, XLogP of 12.81, 51 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-butan-2-ylbenzenesulfonate;2,3-dimethylbutanedioic acid;bis(2-[2,4-di(nonyl)phenoxy]ethyl sulfate);1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one;methane is sourced from PubChem (CID 157231618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).