1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione

C21H17N3O5S — CID 59334193

IUPAC1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione
SMILESCNc1ccc(Nc2cc(SOOO)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H17N3O5S/c1-23-11-6-8-12(9-7-11)24-15-10-16(30-29-28-27)19(22)18-17(15)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,23-24,27H,22H2,1H3
InChIKeyKPRTYMYWIMWIMZ-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.26
Rot. Bonds6

About 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione

1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione (PubChem CID 59334193) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione
PubChem CID59334193
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione
SMILESCNc1ccc(Nc2cc(SOOO)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H17N3O5S/c1-23-11-6-8-12(9-7-11)24-15-10-16(30-29-28-27)19(22)18-17(15)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,23-24,27H,22H2,1H3
InChIKeyKPRTYMYWIMWIMZ-UHFFFAOYSA-N
XLogP4.26
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
CID 21195063
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
CID 157497888
CID 157497888
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353094

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione (CID 59334193) is 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione is CNc1ccc(Nc2cc(SOOO)c(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione?
The InChIKey is KPRTYMYWIMWIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-23-11-6-8-12(9-7-11)24-15-10-16(30-29-28-27)19(22)18-17(15)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,23-24,27H,22H2,1H3.
What are the key properties of 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione?
1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione has a molecular weight of 423.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 59334193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).