1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene

C18H21INO8- — CID 163874821

IUPAC1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene
SMILESN[I-]OOc1ccc(OOC2CCC(OOc3ccc(OO)cc3)CC2)cc1
InChIInChI=1S/C18H21INO8/c20-19-28-27-18-11-9-17(10-12-18)26-25-16-7-5-15(6-8-16)24-23-14-3-1-13(22-21)2-4-14/h1-4,9-12,15-16,21H,5-8,20H2/q-1
InChIKeySKORQLROTGEFLT-UHFFFAOYSA-N
MW506.27 g/mol
LogP0.36
Rot. Bonds10

About 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene

1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene (PubChem CID 163874821) has the molecular formula C18H21INO8- and a molecular weight of 506.27 g/mol. Its IUPAC name is 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene.

Molecular Properties

Compound Name1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene
PubChem CID163874821
Molecular FormulaC18H21INO8-
Molecular Weight506.27 g/mol
Exact Mass506.03
IUPAC Name1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene
SMILESN[I-]OOc1ccc(OOC2CCC(OOc3ccc(OO)cc3)CC2)cc1
InChIInChI=1S/C18H21INO8/c20-19-28-27-18-11-9-17(10-12-18)26-25-16-7-5-15(6-8-16)24-23-14-3-1-13(22-21)2-4-14/h1-4,9-12,15-16,21H,5-8,20H2/q-1
InChIKeySKORQLROTGEFLT-UHFFFAOYSA-N
XLogP0.36
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxy-4-(4-methoxyphenyl)peroxybenzene;methanol
CID 144731544
5-[4-(4-methylcyclohexyl)cyclohexyl]peroxybenzene-1,2,3-triamine
CID 163692751
4-(4-cyclopropyloxyphenyl)aniline
CID 114519885
[4-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]oxyphenyl]methanol
CID 118229832
4-cyclopentyloxybenzenesulfonamide
CID 43164525
1-bromo-4-cyclopropyloxybenzene
CID 50998694
(E)-3-(4-cyclopropyloxyphenyl)prop-2-en-1-amine
CID 117281499
4-cycloheptyloxybenzamide
CID 141109251
5-(azetidin-3-yloxy)-2-chlorobenzamide
CID 166747260
[1-(4-cyclopropyloxyphenyl)pyrrolidin-3-yl]methanamine
CID 114519998
(1-aminocyclopropyl)-(4-cyclopropyloxyphenyl)methanone
CID 114520626
2-(4-cyclopropyloxy-2-pyridinyl)benzamide
CID 90303210

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene?
The IUPAC name of 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene (CID 163874821) is 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene.
What is the SMILES notation for 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene?
The canonical SMILES for 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene is N[I-]OOc1ccc(OOC2CCC(OOc3ccc(OO)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene?
The InChIKey is SKORQLROTGEFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21INO8/c20-19-28-27-18-11-9-17(10-12-18)26-25-16-7-5-15(6-8-16)24-23-14-3-1-13(22-21)2-4-14/h1-4,9-12,15-16,21H,5-8,20H2/q-1.
What are the key properties of 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene?
1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene has a molecular weight of 506.27 g/mol, XLogP of 0.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminoiodanuidylperoxyphenyl)peroxycyclohexyl]peroxy-4-hydroperoxybenzene is sourced from PubChem (CID 163874821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).