1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid

C22H19N3O5S — CID 157471976

IUPAC1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCCNc1cccc(-c2c(N)c(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H19N3O5S/c1-2-25-12-7-5-6-11(10-12)15-16-17(19(24)22(18(15)23)31(28,29)30)21(27)14-9-4-3-8-13(14)20(16)26/h3-10,25H,2,23-24H2,1H3,(H,28,29,30)
InChIKeyVWIYWXUVSMZXFN-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.97
Rot. Bonds4

About 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid

1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 157471976) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID157471976
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCCNc1cccc(-c2c(N)c(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H19N3O5S/c1-2-25-12-7-5-6-11(10-12)15-16-17(19(24)22(18(15)23)31(28,29)30)21(27)14-9-4-3-8-13(14)20(16)26/h3-10,25H,2,23-24H2,1H3,(H,28,29,30)
InChIKeyVWIYWXUVSMZXFN-UHFFFAOYSA-N
XLogP2.97
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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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Related Compounds

1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 154090052
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 174258076
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763
bis(N-ethylaniline);sulfuric acid
CID 172710683
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
CID 131885764
CID 131885764
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
CID 101285659

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid (CID 157471976) is 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid is CCNc1cccc(-c2c(N)c(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is VWIYWXUVSMZXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-2-25-12-7-5-6-11(10-12)15-16-17(19(24)22(18(15)23)31(28,29)30)21(27)14-9-4-3-8-13(14)20(16)26/h3-10,25H,2,23-24H2,1H3,(H,28,29,30).
What are the key properties of 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid?
1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 437.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-4-[3-(ethylamino)phenyl]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 157471976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).