disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride

C37H40N2Na2O9S3 — CID 173040566

IUPACdisodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
SMILESCCN(Cc1ccc(S(=O)(=O)O)cc1)c1ccc(C(c2ccc(N(CC)Cc3ccc(S(=O)(=O)O)cc3)cc2)c2ccccc2S(=O)(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C37H38N2O9S3.2Na.2H/c1-3-38(25-27-9-21-33(22-10-27)49(40,41)42)31-17-13-29(14-18-31)37(35-7-5-6-8-36(35)51(46,47)48)30-15-19-32(20-16-30)39(4-2)26-28-11-23-34(24-12-28)50(43,44)45;;;;/h5-24,37H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;2*+1;2*-1
InChIKeyRVVHJOYBAKBKAP-UHFFFAOYSA-N
MW798.91 g/mol
LogP0.89
Rot. Bonds14

About disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride

disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride (PubChem CID 173040566) has the molecular formula C37H40N2Na2O9S3 and a molecular weight of 798.91 g/mol. Its IUPAC name is disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
PubChem CID173040566
Molecular FormulaC37H40N2Na2O9S3
Molecular Weight798.91 g/mol
Exact Mass798.17
IUPAC Namedisodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
SMILESCCN(Cc1ccc(S(=O)(=O)O)cc1)c1ccc(C(c2ccc(N(CC)Cc3ccc(S(=O)(=O)O)cc3)cc2)c2ccccc2S(=O)(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C37H38N2O9S3.2Na.2H/c1-3-38(25-27-9-21-33(22-10-27)49(40,41)42)31-17-13-29(14-18-31)37(35-7-5-6-8-36(35)51(46,47)48)30-15-19-32(20-16-30)39(4-2)26-28-11-23-34(24-12-28)50(43,44)45;;;;/h5-24,37H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;2*+1;2*-1
InChIKeyRVVHJOYBAKBKAP-UHFFFAOYSA-N
XLogP0.89
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.91
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 57413636
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
CID 159114903
2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid
CID 126765508
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096446
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096409
4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide
CID 60875699

Frequently Asked Questions

What is the IUPAC name of disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride?
The IUPAC name of disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride (CID 173040566) is disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride.
What is the SMILES notation for disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride?
The canonical SMILES for disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride is CCN(Cc1ccc(S(=O)(=O)O)cc1)c1ccc(C(c2ccc(N(CC)Cc3ccc(S(=O)(=O)O)cc3)cc2)c2ccccc2S(=O)(=O)O)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride?
The InChIKey is RVVHJOYBAKBKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O9S3.2Na.2H/c1-3-38(25-27-9-21-33(22-10-27)49(40,41)42)31-17-13-29(14-18-31)37(35-7-5-6-8-36(35)51(46,47)48)30-15-19-32(20-16-30)39(4-2)26-28-11-23-34(24-12-28)50(43,44)45;;;;/h5-24,37H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;2*+1;2*-1.
What are the key properties of disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride?
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride has a molecular weight of 798.91 g/mol, XLogP of 0.89, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173040566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).