sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate

C23H17N2NaO5S — CID 56944131

IUPACsodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc3c(c2)CCC3)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C23H18N2O5S.Na/c24-21-18(31(28,29)30)11-17(25-14-9-8-12-4-3-5-13(12)10-14)19-20(21)23(27)16-7-2-1-6-15(16)22(19)26;/h1-2,6-11,25H,3-5,24H2,(H,28,29,30);/q;+1/p-1
InChIKeyBEALARWICOPIMN-UHFFFAOYSA-M
MW456.46 g/mol
LogP0.18
Rot. Bonds3

About sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 56944131) has the molecular formula C23H17N2NaO5S and a molecular weight of 456.46 g/mol. Its IUPAC name is sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID56944131
Molecular FormulaC23H17N2NaO5S
Molecular Weight456.46 g/mol
Exact Mass456.08
IUPAC Namesodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc3c(c2)CCC3)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C23H18N2O5S.Na/c24-21-18(31(28,29)30)11-17(25-14-9-8-12-4-3-5-13(12)10-14)19-20(21)23(27)16-7-2-1-6-15(16)22(19)26;/h1-2,6-11,25H,3-5,24H2,(H,28,29,30);/q;+1/p-1
InChIKeyBEALARWICOPIMN-UHFFFAOYSA-M
XLogP0.18
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 50.18
H-Bond Donors ≤ 52
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

disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
[1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium
CID 123899795
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
CID 56943845
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56944243
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
CID 56845130
sodium 1-amino-4-[4-methoxy-3-[(2-oxoazepan-1-yl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 23668176
1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
CID 91929994
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190

Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate (CID 56944131) is sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3c(c2)CCC3)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is BEALARWICOPIMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N2O5S.Na/c24-21-18(31(28,29)30)11-17(25-14-9-8-12-4-3-5-13(12)10-14)19-20(21)23(27)16-7-2-1-6-15(16)22(19)26;/h1-2,6-11,25H,3-5,24H2,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 456.46 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 56944131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).