3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

C26H34N2O14S4 — CID 167475290

IUPAC3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESO=C1c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc2C(=O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21
InChIInChI=1S/C26H34N2O14S4/c29-25-22-8-6-20(28(11-3-15-45(37,38)39)12-4-16-46(40,41)42)18-24(22)26(30)21-7-5-19(17-23(21)25)27(9-1-13-43(31,32)33)10-2-14-44(34,35)36/h5-8,17-18H,1-4,9-16H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKeyUFUUMVACQNCIPF-UHFFFAOYSA-N
MW726.83 g/mol
LogP1.19
Rot. Bonds18

About 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 167475290) has the molecular formula C26H34N2O14S4 and a molecular weight of 726.83 g/mol. Its IUPAC name is 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID167475290
Molecular FormulaC26H34N2O14S4
Molecular Weight726.83 g/mol
Exact Mass726.09
IUPAC Name3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESO=C1c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc2C(=O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21
InChIInChI=1S/C26H34N2O14S4/c29-25-22-8-6-20(28(11-3-15-45(37,38)39)12-4-16-46(40,41)42)18-24(22)26(30)21-7-5-19(17-23(21)25)27(9-1-13-43(31,32)33)10-2-14-44(34,35)36/h5-8,17-18H,1-4,9-16H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKeyUFUUMVACQNCIPF-UHFFFAOYSA-N
XLogP1.19
TPSA258.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid with MolForge

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Related Compounds

3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
CID 173257441
3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
CID 88744843
3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid
CID 10258180
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
CID 139885461
CID 173362541
CID 173362541
2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
CID 142419389
3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 136882825
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid
CID 156832573
2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid
CID 171460419
3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
CID 141074185

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 167475290) is 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is O=C1c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc2C(=O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21.
What is the InChIKey of 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is UFUUMVACQNCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O14S4/c29-25-22-8-6-20(28(11-3-15-45(37,38)39)12-4-16-46(40,41)42)18-24(22)26(30)21-7-5-19(17-23(21)25)27(9-1-13-43(31,32)33)10-2-14-44(34,35)36/h5-8,17-18H,1-4,9-16H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42).
What are the key properties of 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 726.83 g/mol, XLogP of 1.19, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 167475290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).