1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid

C16H14N2O10S2 — CID 3014950

IUPAC1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(NC)c1C2=O
InChIInChI=1S/C16H14N2O10S2/c1-17-5-3-7(29(23,24)25)13(19)11-9(5)15(21)12-10(16(11)22)6(18-2)4-8(14(12)20)30(26,27)28/h3-4,17-20H,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyUIWOLZNQTVADJW-UHFFFAOYSA-N
MW458.43 g/mol
LogP0.45
Rot. Bonds4

About 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid

1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid (PubChem CID 3014950) has the molecular formula C16H14N2O10S2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid.

Molecular Properties

Compound Name1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid
PubChem CID3014950
Molecular FormulaC16H14N2O10S2
Molecular Weight458.43 g/mol
Exact Mass458.01
IUPAC Name1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(NC)c1C2=O
InChIInChI=1S/C16H14N2O10S2/c1-17-5-3-7(29(23,24)25)13(19)11-9(5)15(21)12-10(16(11)22)6(18-2)4-8(14(12)20)30(26,27)28/h3-4,17-20H,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyUIWOLZNQTVADJW-UHFFFAOYSA-N
XLogP0.45
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 131882672
CID 131882672
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
4-amino-2,7-dibromo-1,8-dihydroxy-5-(methylamino)anthracene-9,10-dione
CID 14007994
5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
CID 154524662
CID 174211187
CID 174211187
3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56694105
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
CID 170846853
2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
CID 130294131
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid?
The IUPAC name of 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid (CID 3014950) is 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid.
What is the SMILES notation for 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid?
The canonical SMILES for 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid is CNc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(NC)c1C2=O.
What is the InChIKey of 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid?
The InChIKey is UIWOLZNQTVADJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O10S2/c1-17-5-3-7(29(23,24)25)13(19)11-9(5)15(21)12-10(16(11)22)6(18-2)4-8(14(12)20)30(26,27)28/h3-4,17-20H,1-2H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid?
1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid has a molecular weight of 458.43 g/mol, XLogP of 0.45, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid is sourced from PubChem (CID 3014950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).