tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate

C36H36K4N4O12S — CID 58596792

IUPACtetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
SMILESCc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C36H40N4O12S.4K/c1-23-10-12-28(39(19-33(41)42)20-34(43)44)30(16-23)51-14-15-52-31-17-24(11-13-29(31)40(21-35(45)46)22-36(47)48)18-37-53(49,50)32-9-5-6-25-26(32)7-4-8-27(25)38(2)3;;;;/h4-13,16-17,37H,14-15,18-22H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;4*+1/p-4
InChIKeyJJOKJIDKVKMNNR-UHFFFAOYSA-J
MW905.16 g/mol
LogP-14.22
Rot. Bonds20

About tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate

tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate (PubChem CID 58596792) has the molecular formula C36H36K4N4O12S and a molecular weight of 905.16 g/mol. Its IUPAC name is tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate.

Molecular Properties

Compound Nametetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
PubChem CID58596792
Molecular FormulaC36H36K4N4O12S
Molecular Weight905.16 g/mol
Exact Mass904.06
IUPAC Nametetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
SMILESCc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C36H40N4O12S.4K/c1-23-10-12-28(39(19-33(41)42)20-34(43)44)30(16-23)51-14-15-52-31-17-24(11-13-29(31)40(21-35(45)46)22-36(47)48)18-37-53(49,50)32-9-5-6-25-26(32)7-4-8-27(25)38(2)3;;;;/h4-13,16-17,37H,14-15,18-22H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;4*+1/p-4
InChIKeyJJOKJIDKVKMNNR-UHFFFAOYSA-J
XLogP-14.22
TPSA234.87 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 5-14.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate 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

5-amino-N-[(4-methylphenyl)methyl]naphthalene-1-sulfonamide;hydrochloride
CID 69048090
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10128406
5-(dimethylamino)-N-(2-hydroxy-4-methylphenyl)naphthalene-1-sulfonamide
CID 122149480
5-(dimethylamino)-N-[3-[3-[(4-methylphenyl)sulfonylamino]propylamino]propyl]naphthalene-1-sulfonamide
CID 11555407
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
5-(dimethylamino)-N-(2-hydroxy-3,5-dimethylphenyl)naphthalene-1-sulfonamide
CID 5187282
propan-2-yl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
CID 3852604
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496159
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
CID 170856982
bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate
CID 10509754

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?
The IUPAC name of tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate (CID 58596792) is tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate.
What is the SMILES notation for tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?
The canonical SMILES for tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate is Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?
The InChIKey is JJOKJIDKVKMNNR-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H40N4O12S.4K/c1-23-10-12-28(39(19-33(41)42)20-34(43)44)30(16-23)51-14-15-52-31-17-24(11-13-29(31)40(21-35(45)46)22-36(47)48)18-37-53(49,50)32-9-5-6-25-26(32)7-4-8-27(25)38(2)3;;;;/h4-13,16-17,37H,14-15,18-22H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;4*+1/p-4.
What are the key properties of tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?
tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate has a molecular weight of 905.16 g/mol, XLogP of -14.22, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate is sourced from PubChem (CID 58596792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).