carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium

C27H34N5O8S2Se+ — CID 159892021

IUPACcarbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium
SMILESCNC(=O)C(CS[Se]Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CC(=O)CCC([NH3+])OOC.O=C=O
InChIInChI=1S/C26H33N5O6S2Se.CO2/c1-29-26(33)19(14-22(32)10-13-25(27)37-36-2)16-38-40-17-20-15-24(18-6-4-3-5-7-18)31(30-20)21-8-11-23(12-9-21)39(28,34)35;2-1-3/h3-9,11-12,15,19,25H,10,13-14,16-17,27H2,1-2H3,(H,29,33)(H2,28,34,35);/p+1
InChIKeyNUWHVIYXWOLGOW-UHFFFAOYSA-O
MW699.69 g/mol
LogP0.70
Rot. Bonds16

About carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium

carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium (PubChem CID 159892021) has the molecular formula C27H34N5O8S2Se+ and a molecular weight of 699.69 g/mol. Its IUPAC name is carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium.

Molecular Properties

Compound Namecarbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium
PubChem CID159892021
Molecular FormulaC27H34N5O8S2Se+
Molecular Weight699.69 g/mol
Exact Mass700.10
IUPAC Namecarbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium
SMILESCNC(=O)C(CS[Se]Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CC(=O)CCC([NH3+])OOC.O=C=O
InChIInChI=1S/C26H33N5O6S2Se.CO2/c1-29-26(33)19(14-22(32)10-13-25(27)37-36-2)16-38-40-17-20-15-24(18-6-4-3-5-7-18)31(30-20)21-8-11-23(12-9-21)39(28,34)35;2-1-3/h3-9,11-12,15,19,25H,10,13-14,16-17,27H2,1-2H3,(H,29,33)(H2,28,34,35);/p+1
InChIKeyNUWHVIYXWOLGOW-UHFFFAOYSA-O
XLogP0.70
TPSA204.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.69
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium?
The IUPAC name of carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium (CID 159892021) is carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium.
What is the SMILES notation for carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium?
The canonical SMILES for carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium is CNC(=O)C(CS[Se]Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CC(=O)CCC([NH3+])OOC.O=C=O.
What is the InChIKey of carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium?
The InChIKey is NUWHVIYXWOLGOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33N5O6S2Se.CO2/c1-29-26(33)19(14-22(32)10-13-25(27)37-36-2)16-38-40-17-20-15-24(18-6-4-3-5-7-18)31(30-20)21-8-11-23(12-9-21)39(28,34)35;2-1-3/h3-9,11-12,15,19,25H,10,13-14,16-17,27H2,1-2H3,(H,29,33)(H2,28,34,35);/p+1.
What are the key properties of carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium?
carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium has a molecular weight of 699.69 g/mol, XLogP of 0.70, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[7-(methylamino)-1-methylperoxy-4,7-dioxo-6-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylselanylsulfanylmethyl]heptyl]azanium is sourced from PubChem (CID 159892021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).