acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane

C41H52N8O10S2 — CID 160502264

IUPACacetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane
SMILESCC(=O)NN.CC(=O)NN.CCO.Cc1nc(-c2ccc3c(c2)Oc2ccccc2C3=C2CC3CCC(C2)N3)n[nH]1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C23H22N4O.2C6H6O3S.2C2H6N2O.C2H6O/c1-13-24-23(27-26-13)14-6-9-19-21(12-14)28-20-5-3-2-4-18(20)22(19)15-10-16-7-8-17(11-15)25-16;2*7-10(8,9)6-4-2-1-3-5-6;2*1-2(5)4-3;1-2-3/h2-6,9,12,16-17,25H,7-8,10-11H2,1H3,(H,24,26,27);2*1-5H,(H,7,8,9);2*3H2,1H3,(H,4,5);3H,2H2,1H3
InChIKeyQRYCBBCECRBFEH-UHFFFAOYSA-N
MW881.05 g/mol
LogP4.46
Rot. Bonds3

About acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane

acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane (PubChem CID 160502264) has the molecular formula C41H52N8O10S2 and a molecular weight of 881.05 g/mol. Its IUPAC name is acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameacetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane
PubChem CID160502264
Molecular FormulaC41H52N8O10S2
Molecular Weight881.05 g/mol
Exact Mass880.32
IUPAC Nameacetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane
SMILESCC(=O)NN.CC(=O)NN.CCO.Cc1nc(-c2ccc3c(c2)Oc2ccccc2C3=C2CC3CCC(C2)N3)n[nH]1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C23H22N4O.2C6H6O3S.2C2H6N2O.C2H6O/c1-13-24-23(27-26-13)14-6-9-19-21(12-14)28-20-5-3-2-4-18(20)22(19)15-10-16-7-8-17(11-15)25-16;2*7-10(8,9)6-4-2-1-3-5-6;2*1-2(5)4-3;1-2-3/h2-6,9,12,16-17,25H,7-8,10-11H2,1H3,(H,24,26,27);2*1-5H,(H,7,8,9);2*3H2,1H3,(H,4,5);3H,2H2,1H3
InChIKeyQRYCBBCECRBFEH-UHFFFAOYSA-N
XLogP4.46
TPSA302.04 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 54.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane?
The IUPAC name of acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane (CID 160502264) is acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane is CC(=O)NN.CC(=O)NN.CCO.Cc1nc(-c2ccc3c(c2)Oc2ccccc2C3=C2CC3CCC(C2)N3)n[nH]1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane?
The InChIKey is QRYCBBCECRBFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O.2C6H6O3S.2C2H6N2O.C2H6O/c1-13-24-23(27-26-13)14-6-9-19-21(12-14)28-20-5-3-2-4-18(20)22(19)15-10-16-7-8-17(11-15)25-16;2*7-10(8,9)6-4-2-1-3-5-6;2*1-2(5)4-3;1-2-3/h2-6,9,12,16-17,25H,7-8,10-11H2,1H3,(H,24,26,27);2*1-5H,(H,7,8,9);2*3H2,1H3,(H,4,5);3H,2H2,1H3.
What are the key properties of acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane?
acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane has a molecular weight of 881.05 g/mol, XLogP of 4.46, 3 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetohydrazide;benzenesulfonic acid;ethanol;3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 160502264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).