lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid

C92H133LiN5NaO31S5 — CID 160537297

IUPAClithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
SMILESCCC(O)CN(CCS(=O)(=O)O)CC(O)CC.CCCCOCC(O)CN(CCS(=O)(=O)O)CC(O)COCCCC.O=S(=O)(O)CCN(CC(O)c1ccccc1)CC(O)c1ccccc1.O=S(=O)([O-])c1cccc(N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)c1.O=S(=O)([O-])c1cccc(N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)c1.[Li+].[Na+]
InChIInChI=1S/2C24H27NO7S.C18H23NO5S.C16H35NO7S.C10H23NO5S.Li.Na/c2*26-20(17-31-22-9-3-1-4-10-22)15-25(19-8-7-13-24(14-19)33(28,29)30)16-21(27)18-32-23-11-5-2-6-12-23;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;1-3-5-8-23-13-15(18)11-17(7-10-25(20,21)22)12-16(19)14-24-9-6-4-2;1-3-9(12)7-11(8-10(13)4-2)5-6-17(14,15)16;;/h2*1-14,20-21,26-27H,15-18H2,(H,28,29,30);1-10,17-18,20-21H,11-14H2,(H,22,23,24);15-16,18-19H,3-14H2,1-2H3,(H,20,21,22);9-10,12-13H,3-8H2,1-2H3,(H,14,15,16);;/q;;;;;2*+1/p-2
InChIKeyQWIAOQQJXXYCAK-UHFFFAOYSA-L
MW1995.35 g/mol
LogP0.45
Rot. Bonds59

About lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid

lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid (PubChem CID 160537297) has the molecular formula C92H133LiN5NaO31S5 and a molecular weight of 1995.35 g/mol. Its IUPAC name is lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Namelithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
PubChem CID160537297
Molecular FormulaC92H133LiN5NaO31S5
Molecular Weight1995.35 g/mol
Exact Mass1993.76
IUPAC Namelithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
SMILESCCC(O)CN(CCS(=O)(=O)O)CC(O)CC.CCCCOCC(O)CN(CCS(=O)(=O)O)CC(O)COCCCC.O=S(=O)(O)CCN(CC(O)c1ccccc1)CC(O)c1ccccc1.O=S(=O)([O-])c1cccc(N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)c1.O=S(=O)([O-])c1cccc(N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)c1.[Li+].[Na+]
InChIInChI=1S/2C24H27NO7S.C18H23NO5S.C16H35NO7S.C10H23NO5S.Li.Na/c2*26-20(17-31-22-9-3-1-4-10-22)15-25(19-8-7-13-24(14-19)33(28,29)30)16-21(27)18-32-23-11-5-2-6-12-23;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;1-3-5-8-23-13-15(18)11-17(7-10-25(20,21)22)12-16(19)14-24-9-6-4-2;1-3-9(12)7-11(8-10(13)4-2)5-6-17(14,15)16;;/h2*1-14,20-21,26-27H,15-18H2,(H,28,29,30);1-10,17-18,20-21H,11-14H2,(H,22,23,24);15-16,18-19H,3-14H2,1-2H3,(H,20,21,22);9-10,12-13H,3-8H2,1-2H3,(H,14,15,16);;/q;;;;;2*+1/p-2
InChIKeyQWIAOQQJXXYCAK-UHFFFAOYSA-L
XLogP0.45
TPSA551.39 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds59
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.35
LogP ≤ 50.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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

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Related Compounds

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
potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
CID 59343946
3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid
CID 59343899
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
CID 107263390
1-butoxy-3-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 107263420
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
(2R)-1-(3-phenoxypropoxy)butan-2-ol
CID 158011713
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide
CID 54118220
1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
CID 162141562

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
The IUPAC name of lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid (CID 160537297) is lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid.
What is the SMILES notation for lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
The canonical SMILES for lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid is CCC(O)CN(CCS(=O)(=O)O)CC(O)CC.CCCCOCC(O)CN(CCS(=O)(=O)O)CC(O)COCCCC.O=S(=O)(O)CCN(CC(O)c1ccccc1)CC(O)c1ccccc1.O=S(=O)([O-])c1cccc(N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)c1.O=S(=O)([O-])c1cccc(N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)c1.[Li+].[Na+].
What is the InChIKey of lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
The InChIKey is QWIAOQQJXXYCAK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H27NO7S.C18H23NO5S.C16H35NO7S.C10H23NO5S.Li.Na/c2*26-20(17-31-22-9-3-1-4-10-22)15-25(19-8-7-13-24(14-19)33(28,29)30)16-21(27)18-32-23-11-5-2-6-12-23;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;1-3-5-8-23-13-15(18)11-17(7-10-25(20,21)22)12-16(19)14-24-9-6-4-2;1-3-9(12)7-11(8-10(13)4-2)5-6-17(14,15)16;;/h2*1-14,20-21,26-27H,15-18H2,(H,28,29,30);1-10,17-18,20-21H,11-14H2,(H,22,23,24);15-16,18-19H,3-14H2,1-2H3,(H,20,21,22);9-10,12-13H,3-8H2,1-2H3,(H,14,15,16);;/q;;;;;2*+1/p-2.
What are the key properties of lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid?
lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid has a molecular weight of 1995.35 g/mol, XLogP of 0.45, 59 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 160537297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).