[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)

C34H34N4O4S — CID 162012532

IUPAC[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)
SMILESCCCCS(=O)(=O)ON=C(C(=NO)c1ccccc1)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H20N2O4S.2C8H7N/c1-2-3-14-25(22,23)24-20-18(16-12-8-5-9-13-16)17(19-21)15-10-6-4-7-11-15;2*1-2-4-8-7(3-1)5-6-9-8/h4-13,21H,2-3,14H2,1H3;2*1-6,9H
InChIKeyYTQXQDSSCGXYHA-UHFFFAOYSA-N
MW594.74 g/mol
LogP7.75
Rot. Bonds8

About [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)

[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole) (PubChem CID 162012532) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole).

Molecular Properties

Compound Name[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)
PubChem CID162012532
Molecular FormulaC34H34N4O4S
Molecular Weight594.74 g/mol
Exact Mass594.23
IUPAC Name[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)
SMILESCCCCS(=O)(=O)ON=C(C(=NO)c1ccccc1)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H20N2O4S.2C8H7N/c1-2-3-14-25(22,23)24-20-18(16-12-8-5-9-13-16)17(19-21)15-10-6-4-7-11-15;2*1-2-4-8-7(3-1)5-6-9-8/h4-13,21H,2-3,14H2,1H3;2*1-6,9H
InChIKeyYTQXQDSSCGXYHA-UHFFFAOYSA-N
XLogP7.75
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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acetic acid;1H-indole
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CID 162014067
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butanoic acid;1H-indole;propanoic acid
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2-O-butyl 1-O-methyl oxalate;1H-indole
CID 19754418
1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine
CID 159103055
1H-indole;tributyl(ethyl)phosphanium
CID 158484132
carbamic acid;1H-indole
CID 66672708

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)?
The IUPAC name of [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole) (CID 162012532) is [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole).
What is the SMILES notation for [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)?
The canonical SMILES for [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole) is CCCCS(=O)(=O)ON=C(C(=NO)c1ccccc1)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)?
The InChIKey is YTQXQDSSCGXYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S.2C8H7N/c1-2-3-14-25(22,23)24-20-18(16-12-8-5-9-13-16)17(19-21)15-10-6-4-7-11-15;2*1-2-4-8-7(3-1)5-6-9-8/h4-13,21H,2-3,14H2,1H3;2*1-6,9H.
What are the key properties of [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)?
[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole) has a molecular weight of 594.74 g/mol, XLogP of 7.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole) is sourced from PubChem (CID 162012532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).