3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid

C82H131N5O31S5 — CID 158043645

IUPAC3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
SMILESCCC(O)CN(CC(O)CC)c1cccc(S(=O)(=O)O)c1.CCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)O)c1.COCC(O)CN(CCS(=O)(=O)O)CC(O)COC.O=S(=O)(O)CCN(CC(O)COc1ccccc1)CC(O)COc1ccccc1.O=S(=O)(O)CCN(CC(O)c1ccccc1)CC(O)c1ccccc1
InChIInChI=1S/C20H27NO7S.C20H35NO7S.C18H23NO5S.C14H23NO5S.C10H23NO7S/c22-17(15-27-19-7-3-1-4-8-19)13-21(11-12-29(24,25)26)14-18(23)16-28-20-9-5-2-6-10-20;1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26;20-17(15-7-3-1-4-8-15)13-19(11-12-25(22,23)24)14-18(21)16-9-5-2-6-10-16;1-3-12(16)9-15(10-13(17)4-2)11-6-5-7-14(8-11)21(18,19)20;1-17-7-9(12)5-11(3-4-19(14,15)16)6-10(13)8-18-2/h1-10,17-18,22-23H,11-16H2,(H,24,25,26);7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26);1-10,17-18,20-21H,11-14H2,(H,22,23,24);5-8,12-13,16-17H,3-4,9-10H2,1-2H3,(H,18,19,20);9-10,12-13H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyFIQPGVABOIAHFD-UHFFFAOYSA-N
MW1843.29 g/mol
LogP4.27
Rot. Bonds57

About 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid

3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid (PubChem CID 158043645) has the molecular formula C82H131N5O31S5 and a molecular weight of 1843.29 g/mol. Its IUPAC name is 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
PubChem CID158043645
Molecular FormulaC82H131N5O31S5
Molecular Weight1843.29 g/mol
Exact Mass1841.74
IUPAC Name3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
SMILESCCC(O)CN(CC(O)CC)c1cccc(S(=O)(=O)O)c1.CCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)O)c1.COCC(O)CN(CCS(=O)(=O)O)CC(O)COC.O=S(=O)(O)CCN(CC(O)COc1ccccc1)CC(O)COc1ccccc1.O=S(=O)(O)CCN(CC(O)c1ccccc1)CC(O)c1ccccc1
InChIInChI=1S/C20H27NO7S.C20H35NO7S.C18H23NO5S.C14H23NO5S.C10H23NO7S/c22-17(15-27-19-7-3-1-4-8-19)13-21(11-12-29(24,25)26)14-18(23)16-28-20-9-5-2-6-10-20;1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26;20-17(15-7-3-1-4-8-15)13-19(11-12-25(22,23)24)14-18(21)16-9-5-2-6-10-16;1-3-12(16)9-15(10-13(17)4-2)11-6-5-7-14(8-11)21(18,19)20;1-17-7-9(12)5-11(3-4-19(14,15)16)6-10(13)8-18-2/h1-10,17-18,22-23H,11-16H2,(H,24,25,26);7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26);1-10,17-18,20-21H,11-14H2,(H,22,23,24);5-8,12-13,16-17H,3-4,9-10H2,1-2H3,(H,18,19,20);9-10,12-13H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyFIQPGVABOIAHFD-UHFFFAOYSA-N
XLogP4.27
TPSA545.73 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds57
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.29
LogP ≤ 54.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
The IUPAC name of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid (CID 158043645) is 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
The canonical SMILES for 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid is CCC(O)CN(CC(O)CC)c1cccc(S(=O)(=O)O)c1.CCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)O)c1.COCC(O)CN(CCS(=O)(=O)O)CC(O)COC.O=S(=O)(O)CCN(CC(O)COc1ccccc1)CC(O)COc1ccccc1.O=S(=O)(O)CCN(CC(O)c1ccccc1)CC(O)c1ccccc1.
What is the InChIKey of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
The InChIKey is FIQPGVABOIAHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7S.C20H35NO7S.C18H23NO5S.C14H23NO5S.C10H23NO7S/c22-17(15-27-19-7-3-1-4-8-19)13-21(11-12-29(24,25)26)14-18(23)16-28-20-9-5-2-6-10-20;1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26;20-17(15-7-3-1-4-8-15)13-19(11-12-25(22,23)24)14-18(21)16-9-5-2-6-10-16;1-3-12(16)9-15(10-13(17)4-2)11-6-5-7-14(8-11)21(18,19)20;1-17-7-9(12)5-11(3-4-19(14,15)16)6-10(13)8-18-2/h1-10,17-18,22-23H,11-16H2,(H,24,25,26);7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26);1-10,17-18,20-21H,11-14H2,(H,22,23,24);5-8,12-13,16-17H,3-4,9-10H2,1-2H3,(H,18,19,20);9-10,12-13H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid has a molecular weight of 1843.29 g/mol, XLogP of 4.27, 57 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 158043645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).