[4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide

C26H46BrN3Sn — CID 140799099

IUPAC[4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide
SMILESCCCC[Sn](CCCC)(CCCCCC[n+]1ccn(CC)c1)c1ccc(CN)cc1.[Br-]
InChIInChI=1S/C11H20N2.C7H8N.2C4H9.BrH.Sn/c1-3-5-6-7-8-13-10-9-12(4-2)11-13;8-6-7-4-2-1-3-5-7;2*1-3-4-2;;/h9-11H,1,3-8H2,2H3;2-5H,6,8H2;2*1,3-4H2,2H3;1H;/q+1;;;;;/p-1
InChIKeyVMCXXTCHWGFSQC-UHFFFAOYSA-M
MW599.29 g/mol
LogP2.77
Rot. Bonds16

About [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide

[4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide (PubChem CID 140799099) has the molecular formula C26H46BrN3Sn and a molecular weight of 599.29 g/mol. Its IUPAC name is [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide.

Molecular Properties

Compound Name[4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide
PubChem CID140799099
Molecular FormulaC26H46BrN3Sn
Molecular Weight599.29 g/mol
Exact Mass599.19
IUPAC Name[4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide
SMILESCCCC[Sn](CCCC)(CCCCCC[n+]1ccn(CC)c1)c1ccc(CN)cc1.[Br-]
InChIInChI=1S/C11H20N2.C7H8N.2C4H9.BrH.Sn/c1-3-5-6-7-8-13-10-9-12(4-2)11-13;8-6-7-4-2-1-3-5-7;2*1-3-4-2;;/h9-11H,1,3-8H2,2H3;2-5H,6,8H2;2*1,3-4H2,2H3;1H;/q+1;;;;;/p-1
InChIKeyVMCXXTCHWGFSQC-UHFFFAOYSA-M
XLogP2.77
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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
(E)-4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]-2-methylbut-3-en-2-ol
CID 71762146
ethyl 3-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]benzoate tetrafluoroborate
CID 140799089
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638

Frequently Asked Questions

What is the IUPAC name of [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide?
The IUPAC name of [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide (CID 140799099) is [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide.
What is the SMILES notation for [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide?
The canonical SMILES for [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide is CCCC[Sn](CCCC)(CCCCCC[n+]1ccn(CC)c1)c1ccc(CN)cc1.[Br-].
What is the InChIKey of [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide?
The InChIKey is VMCXXTCHWGFSQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N2.C7H8N.2C4H9.BrH.Sn/c1-3-5-6-7-8-13-10-9-12(4-2)11-13;8-6-7-4-2-1-3-5-7;2*1-3-4-2;;/h9-11H,1,3-8H2,2H3;2-5H,6,8H2;2*1,3-4H2,2H3;1H;/q+1;;;;;/p-1.
What are the key properties of [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide?
[4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide has a molecular weight of 599.29 g/mol, XLogP of 2.77, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dibutyl-[6-(3-ethylimidazol-1-ium-1-yl)hexyl]stannyl]phenyl]methanamine bromide is sourced from PubChem (CID 140799099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).