lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate

C51H82LiNO13S — CID 87531663

IUPAClithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate
SMILESC=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)NCCS(=O)(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Li+]
InChIInChI=1S/C51H83NO13S.Li/c1-4-47(53)62-37-30-24-18-12-7-10-16-22-28-35-60-45-42-44(51(56)52-34-41-66(57,58)59)43-46(61-36-29-23-17-11-8-13-19-25-31-38-63-48(54)5-2)50(45)65-40-33-27-21-15-9-14-20-26-32-39-64-49(55)6-3;/h4-6,42-43H,1-3,7-41H2,(H,52,56)(H,57,58,59);/q;+1/p-1
InChIKeyMOIRUDPYHVCQNO-UHFFFAOYSA-M
MW956.22 g/mol
LogP7.82
Rot. Bonds46

About lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate

lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate (PubChem CID 87531663) has the molecular formula C51H82LiNO13S and a molecular weight of 956.22 g/mol. Its IUPAC name is lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namelithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate
PubChem CID87531663
Molecular FormulaC51H82LiNO13S
Molecular Weight956.22 g/mol
Exact Mass955.57
IUPAC Namelithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate
SMILESC=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)NCCS(=O)(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Li+]
InChIInChI=1S/C51H83NO13S.Li/c1-4-47(53)62-37-30-24-18-12-7-10-16-22-28-35-60-45-42-44(51(56)52-34-41-66(57,58)59)43-46(61-36-29-23-17-11-8-13-19-25-31-38-63-48(54)5-2)50(45)65-40-33-27-21-15-9-14-20-26-32-39-64-49(55)6-3;/h4-6,42-43H,1-3,7-41H2,(H,52,56)(H,57,58,59);/q;+1/p-1
InChIKeyMOIRUDPYHVCQNO-UHFFFAOYSA-M
XLogP7.82
TPSA192.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.22
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
CID 100987357
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
CID 132514180
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate?
The IUPAC name of lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate (CID 87531663) is lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate.
What is the SMILES notation for lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate?
The canonical SMILES for lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate is C=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)NCCS(=O)(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Li+].
What is the InChIKey of lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate?
The InChIKey is MOIRUDPYHVCQNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H83NO13S.Li/c1-4-47(53)62-37-30-24-18-12-7-10-16-22-28-35-60-45-42-44(51(56)52-34-41-66(57,58)59)43-46(61-36-29-23-17-11-8-13-19-25-31-38-63-48(54)5-2)50(45)65-40-33-27-21-15-9-14-20-26-32-39-64-49(55)6-3;/h4-6,42-43H,1-3,7-41H2,(H,52,56)(H,57,58,59);/q;+1/p-1.
What are the key properties of lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate?
lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate has a molecular weight of 956.22 g/mol, XLogP of 7.82, 46 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 87531663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).