1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane

C17H28N2O4 — CID 159911612

IUPAC1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane
SMILESCCCOc1ccc2c(c1)n(C(C)C)c[n+]2C(C)C.COO[O-]
InChIInChI=1S/C16H25N2O.CH4O3/c1-6-9-19-14-7-8-15-16(10-14)18(13(4)5)11-17(15)12(2)3;1-3-4-2/h7-8,10-13H,6,9H2,1-5H3;2H,1H3/q+1;/p-1
InChIKeyDUJMVDXVMLAMID-UHFFFAOYSA-M
MW324.42 g/mol
LogP2.72
Rot. Bonds6

About 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane

1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane (PubChem CID 159911612) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane
PubChem CID159911612
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane
SMILESCCCOc1ccc2c(c1)n(C(C)C)c[n+]2C(C)C.COO[O-]
InChIInChI=1S/C16H25N2O.CH4O3/c1-6-9-19-14-7-8-15-16(10-14)18(13(4)5)11-17(15)12(2)3;1-3-4-2/h7-8,10-13H,6,9H2,1-5H3;2H,1H3/q+1;/p-1
InChIKeyDUJMVDXVMLAMID-UHFFFAOYSA-M
XLogP2.72
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate
CID 158619803
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1-propan-2-yloxy-4-propoxybenzene
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2-[(2-methylpropylamino)methyl]-5-propoxyphenol
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(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanol
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N-[[2-(methoxymethoxy)-4-propoxyphenyl]methyl]-2-methylpropan-1-amine
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2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane?
The IUPAC name of 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane (CID 159911612) is 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane.
What is the SMILES notation for 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane?
The canonical SMILES for 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane is CCCOc1ccc2c(c1)n(C(C)C)c[n+]2C(C)C.COO[O-].
What is the InChIKey of 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane?
The InChIKey is DUJMVDXVMLAMID-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25N2O.CH4O3/c1-6-9-19-14-7-8-15-16(10-14)18(13(4)5)11-17(15)12(2)3;1-3-4-2/h7-8,10-13H,6,9H2,1-5H3;2H,1H3/q+1;/p-1.
What are the key properties of 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane?
1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane has a molecular weight of 324.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane is sourced from PubChem (CID 159911612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).