sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride

C23H19N2NaO5S — CID 173019632

IUPACsodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(C3CC3)c2)c2c1C(=O)c1ccccc1C2=O.[H-].[Na+]
InChIInChI=1S/C23H18N2O5S.Na.H/c24-21-18(31(28,29)30)11-17(25-14-5-3-4-13(10-14)12-8-9-12)19-20(21)23(27)16-7-2-1-6-15(16)22(19)26;;/h1-7,10-12,25H,8-9,24H2,(H,28,29,30);;/q;+1;-1
InChIKeyCSPDUGLATREJCU-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.03
Rot. Bonds4

About sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride

sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride (PubChem CID 173019632) has the molecular formula C23H19N2NaO5S and a molecular weight of 458.47 g/mol. Its IUPAC name is sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
PubChem CID173019632
Molecular FormulaC23H19N2NaO5S
Molecular Weight458.47 g/mol
Exact Mass458.09
IUPAC Namesodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(C3CC3)c2)c2c1C(=O)c1ccccc1C2=O.[H-].[Na+]
InChIInChI=1S/C23H18N2O5S.Na.H/c24-21-18(31(28,29)30)11-17(25-14-5-3-4-13(10-14)12-8-9-12)19-20(21)23(27)16-7-2-1-6-15(16)22(19)26;;/h1-7,10-12,25H,8-9,24H2,(H,28,29,30);;/q;+1;-1
InChIKeyCSPDUGLATREJCU-UHFFFAOYSA-N
XLogP1.03
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763
CID 71308378
CID 71308378
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56944243
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 173019630
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
CID 101285659
1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 54479037
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
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

Frequently Asked Questions

What is the IUPAC name of sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
The IUPAC name of sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride (CID 173019632) is sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride.
What is the SMILES notation for sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
The canonical SMILES for sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride is Nc1c(S(=O)(=O)O)cc(Nc2cccc(C3CC3)c2)c2c1C(=O)c1ccccc1C2=O.[H-].[Na+].
What is the InChIKey of sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
The InChIKey is CSPDUGLATREJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S.Na.H/c24-21-18(31(28,29)30)11-17(25-14-5-3-4-13(10-14)12-8-9-12)19-20(21)23(27)16-7-2-1-6-15(16)22(19)26;;/h1-7,10-12,25H,8-9,24H2,(H,28,29,30);;/q;+1;-1.
What are the key properties of sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride has a molecular weight of 458.47 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride is sourced from PubChem (CID 173019632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).