1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid

C23H20N6O5S — CID 129140903

IUPAC1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1cc(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(CN=[N+]=[N-])c1N
InChIInChI=1S/C23H20N6O5S/c1-10-7-11(2)21(14(19(10)24)9-27-29-26)28-15-8-16(35(32,33)34)20(25)18-17(15)22(30)12-5-3-4-6-13(12)23(18)31/h3-8,28H,9,24-25H2,1-2H3,(H,32,33,34)
InChIKeyZAYARMRTTXQAMY-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.04
Rot. Bonds5

About 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 129140903) has the molecular formula C23H20N6O5S and a molecular weight of 492.52 g/mol. Its IUPAC name is 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID129140903
Molecular FormulaC23H20N6O5S
Molecular Weight492.52 g/mol
Exact Mass492.12
IUPAC Name1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1cc(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(CN=[N+]=[N-])c1N
InChIInChI=1S/C23H20N6O5S/c1-10-7-11(2)21(14(19(10)24)9-27-29-26)28-15-8-16(35(32,33)34)20(25)18-17(15)22(30)12-5-3-4-6-13(12)23(18)31/h3-8,28H,9,24-25H2,1-2H3,(H,32,33,34)
InChIKeyZAYARMRTTXQAMY-UHFFFAOYSA-N
XLogP4.04
TPSA201.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate
CID 102269071
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
CID 101285659
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid
CID 136732332

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 129140903) is 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid is Cc1cc(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(CN=[N+]=[N-])c1N.
What is the InChIKey of 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is ZAYARMRTTXQAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5S/c1-10-7-11(2)21(14(19(10)24)9-27-29-26)28-15-8-16(35(32,33)34)20(25)18-17(15)22(30)12-5-3-4-6-13(12)23(18)31/h3-8,28H,9,24-25H2,1-2H3,(H,32,33,34).
What are the key properties of 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 492.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 129140903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).