trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol

C21H47FeNa3O7S — CID 173268015

IUPACtrisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol
SMILESC=O.CC1CCC(C(C)C)C(OO)C1.CC1CCC(C(C)C)C(OO)C1.OSO.[Fe].[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C10H20O2.CH2O.Fe.3Na.H2O2S.3H/c2*1-7(2)9-5-4-8(3)6-10(9)12-11;1-2;;;;;1-3-2;;;/h2*7-11H,4-6H2,1-3H3;1H2;;;;;1-2H;;;/q;;;;3*+1;;3*-1
InChIKeyUALXDZOOTQNOOF-UHFFFAOYSA-N
MW568.48 g/mol
LogP-2.30
Rot. Bonds4

About trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol

trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol (PubChem CID 173268015) has the molecular formula C21H47FeNa3O7S and a molecular weight of 568.48 g/mol. Its IUPAC name is trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol.

Molecular Properties

Compound Nametrisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol
PubChem CID173268015
Molecular FormulaC21H47FeNa3O7S
Molecular Weight568.48 g/mol
Exact Mass568.21
IUPAC Nametrisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol
SMILESC=O.CC1CCC(C(C)C)C(OO)C1.CC1CCC(C(C)C)C(OO)C1.OSO.[Fe].[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C10H20O2.CH2O.Fe.3Na.H2O2S.3H/c2*1-7(2)9-5-4-8(3)6-10(9)12-11;1-2;;;;;1-3-2;;;/h2*7-11H,4-6H2,1-3H3;1H2;;;;;1-2H;;;/q;;;;3*+1;;3*-1
InChIKeyUALXDZOOTQNOOF-UHFFFAOYSA-N
XLogP-2.30
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-dihydroperoxy-2,5-dimethylhexane;2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
CID 21312410
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethane-1,1-diol
CID 143659959
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596

Frequently Asked Questions

What is the IUPAC name of trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol?
The IUPAC name of trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol (CID 173268015) is trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol.
What is the SMILES notation for trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol?
The canonical SMILES for trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol is C=O.CC1CCC(C(C)C)C(OO)C1.CC1CCC(C(C)C)C(OO)C1.OSO.[Fe].[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol?
The InChIKey is UALXDZOOTQNOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2.CH2O.Fe.3Na.H2O2S.3H/c2*1-7(2)9-5-4-8(3)6-10(9)12-11;1-2;;;;;1-3-2;;;/h2*7-11H,4-6H2,1-3H3;1H2;;;;;1-2H;;;/q;;;;3*+1;;3*-1.
What are the key properties of trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol?
trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol has a molecular weight of 568.48 g/mol, XLogP of -2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;formaldehyde;hydride;bis(2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane);iron;sulfanediol is sourced from PubChem (CID 173268015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).