ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate

C28H47BF4N2O2Sn — CID 140799089

IUPACethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate
SMILESCCCC[Sn](CCCC)(CCCCCC[n+]1ccn(CC)c1)c1cccc(C(=O)OCC)c1.F[B-](F)(F)F
InChIInChI=1S/C11H20N2.C9H9O2.2C4H9.BF4.Sn/c1-3-5-6-7-8-13-10-9-12(4-2)11-13;1-2-11-9(10)8-6-4-3-5-7-8;2*1-3-4-2;2-1(3,4)5;/h9-11H,1,3-8H2,2H3;3-4,6-7H,2H2,1H3;2*1,3-4H2,2H3;;/q+1;;;;-1;
InChIKeyTXANZDRZXNBEQO-UHFFFAOYSA-N
MW649.21 g/mol
LogP7.79
Rot. Bonds17

About ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate

ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate (PubChem CID 140799089) has the molecular formula C28H47BF4N2O2Sn and a molecular weight of 649.21 g/mol. Its IUPAC name is ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate.

Molecular Properties

Compound Nameethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate
PubChem CID140799089
Molecular FormulaC28H47BF4N2O2Sn
Molecular Weight649.21 g/mol
Exact Mass650.27
IUPAC Nameethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate
SMILESCCCC[Sn](CCCC)(CCCCCC[n+]1ccn(CC)c1)c1cccc(C(=O)OCC)c1.F[B-](F)(F)F
InChIInChI=1S/C11H20N2.C9H9O2.2C4H9.BF4.Sn/c1-3-5-6-7-8-13-10-9-12(4-2)11-13;1-2-11-9(10)8-6-4-3-5-7-8;2*1-3-4-2;2-1(3,4)5;/h9-11H,1,3-8H2,2H3;3-4,6-7H,2H2,1H3;2*1,3-4H2,2H3;;/q+1;;;;-1;
InChIKeyTXANZDRZXNBEQO-UHFFFAOYSA-N
XLogP7.79
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.21
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl-chloro-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannane
CID 50993122
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
diethyl benzene-1,3-dicarboxylate
CID 12491
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1,3-dioctylimidazol-1-ium bromide
CID 141246153

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate?
The IUPAC name of ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate (CID 140799089) is ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate.
What is the SMILES notation for ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate?
The canonical SMILES for ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate is CCCC[Sn](CCCC)(CCCCCC[n+]1ccn(CC)c1)c1cccc(C(=O)OCC)c1.F[B-](F)(F)F.
What is the InChIKey of ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate?
The InChIKey is TXANZDRZXNBEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.C9H9O2.2C4H9.BF4.Sn/c1-3-5-6-7-8-13-10-9-12(4-2)11-13;1-2-11-9(10)8-6-4-3-5-7-8;2*1-3-4-2;2-1(3,4)5;/h9-11H,1,3-8H2,2H3;3-4,6-7H,2H2,1H3;2*1,3-4H2,2H3;;/q+1;;;;-1;.
What are the key properties of ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate?
ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate has a molecular weight of 649.21 g/mol, XLogP of 7.79, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate is sourced from PubChem (CID 140799089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).