disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid

C37H38N2Na2O10S3+2 — CID 57413636

IUPACdisodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(O)cc2S(=O)(=O)O)cc1.[Na+].[Na+]
InChIInChI=1S/C37H38N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23,37,40H,3-4,24-25H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1
InChIKeyBRVXGZISMNESGE-UHFFFAOYSA-N
MW812.90 g/mol
LogP0.37
Rot. Bonds14

About disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid

disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid (PubChem CID 57413636) has the molecular formula C37H38N2Na2O10S3+2 and a molecular weight of 812.90 g/mol. Its IUPAC name is disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Namedisodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
PubChem CID57413636
Molecular FormulaC37H38N2Na2O10S3+2
Molecular Weight812.90 g/mol
Exact Mass812.15
IUPAC Namedisodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(O)cc2S(=O)(=O)O)cc1.[Na+].[Na+]
InChIInChI=1S/C37H38N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23,37,40H,3-4,24-25H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1
InChIKeyBRVXGZISMNESGE-UHFFFAOYSA-N
XLogP0.37
TPSA189.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.90
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?
The IUPAC name of disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid (CID 57413636) is disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid.
What is the SMILES notation for disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?
The canonical SMILES for disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid is CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(O)cc2S(=O)(=O)O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?
The InChIKey is BRVXGZISMNESGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23,37,40H,3-4,24-25H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1.
What are the key properties of disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?
disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid has a molecular weight of 812.90 g/mol, XLogP of 0.37, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid is sourced from PubChem (CID 57413636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).