dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide

C24H35BrN2O5 — CID 87639035

IUPACdimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide
SMILESCOC(=O)c1cc(OCCCCCCCCCCn2cc[n+](C)c2)cc(C(=O)OC)c1.[Br-]
InChIInChI=1S/C24H35N2O5.BrH/c1-25-13-14-26(19-25)12-10-8-6-4-5-7-9-11-15-31-22-17-20(23(27)29-2)16-21(18-22)24(28)30-3;/h13-14,16-19H,4-12,15H2,1-3H3;1H/q+1;/p-1
InChIKeyZQIDSUJOLMWWIM-UHFFFAOYSA-M
MW511.46 g/mol
LogP1.09
Rot. Bonds14

About dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide

dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide (PubChem CID 87639035) has the molecular formula C24H35BrN2O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide.

Molecular Properties

Compound Namedimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide
PubChem CID87639035
Molecular FormulaC24H35BrN2O5
Molecular Weight511.46 g/mol
Exact Mass510.17
IUPAC Namedimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide
SMILESCOC(=O)c1cc(OCCCCCCCCCCn2cc[n+](C)c2)cc(C(=O)OC)c1.[Br-]
InChIInChI=1S/C24H35N2O5.BrH/c1-25-13-14-26(19-25)12-10-8-6-4-5-7-9-11-15-31-22-17-20(23(27)29-2)16-21(18-22)24(28)30-3;/h13-14,16-19H,4-12,15H2,1-3H3;1H/q+1;/p-1
InChIKeyZQIDSUJOLMWWIM-UHFFFAOYSA-M
XLogP1.09
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium
CID 102165464
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium
CID 155789959
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
CID 90091614
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide?
The IUPAC name of dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide (CID 87639035) is dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide.
What is the SMILES notation for dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide?
The canonical SMILES for dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide is COC(=O)c1cc(OCCCCCCCCCCn2cc[n+](C)c2)cc(C(=O)OC)c1.[Br-].
What is the InChIKey of dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide?
The InChIKey is ZQIDSUJOLMWWIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H35N2O5.BrH/c1-25-13-14-26(19-25)12-10-8-6-4-5-7-9-11-15-31-22-17-20(23(27)29-2)16-21(18-22)24(28)30-3;/h13-14,16-19H,4-12,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide?
dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide has a molecular weight of 511.46 g/mol, XLogP of 1.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide is sourced from PubChem (CID 87639035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).