sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate

C28H22N3NaO5S — CID 71625384

IUPACsodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1ccc(CCc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.[Na+]
InChIInChI=1S/C28H23N3O5S.Na/c29-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)31-22-15-23(37(34,35)36)26(30)25-24(22)27(32)20-3-1-2-4-21(20)28(25)33;/h1-4,7-15,31H,5-6,29-30H2,(H,34,35,36);/q;+1/p-1
InChIKeyDSYIOMKZNWVLFS-UHFFFAOYSA-M
MW535.56 g/mol
LogP1.06
Rot. Bonds6

About sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 71625384) has the molecular formula C28H22N3NaO5S and a molecular weight of 535.56 g/mol. Its IUPAC name is sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
PubChem CID71625384
Molecular FormulaC28H22N3NaO5S
Molecular Weight535.56 g/mol
Exact Mass535.12
IUPAC Namesodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1ccc(CCc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.[Na+]
InChIInChI=1S/C28H23N3O5S.Na/c29-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)31-22-15-23(37(34,35)36)26(30)25-24(22)27(32)20-3-1-2-4-21(20)28(25)33;/h1-4,7-15,31H,5-6,29-30H2,(H,34,35,36);/q;+1/p-1
InChIKeyDSYIOMKZNWVLFS-UHFFFAOYSA-M
XLogP1.06
TPSA155.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate (CID 71625384) is sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate is Nc1ccc(CCc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.[Na+].
What is the InChIKey of sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is DSYIOMKZNWVLFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23N3O5S.Na/c29-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)31-22-15-23(37(34,35)36)26(30)25-24(22)27(32)20-3-1-2-4-21(20)28(25)33;/h1-4,7-15,31H,5-6,29-30H2,(H,34,35,36);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 535.56 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 71625384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).