2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide

C17H30I2N4 — CID 122714846

IUPAC2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide
SMILESCCc1n(CCCCCn2cc[n+](C)c2CC)cc[n+]1C.[I-].[I-]
InChIInChI=1S/C17H30N4.2HI/c1-5-16-18(3)12-14-20(16)10-8-7-9-11-21-15-13-19(4)17(21)6-2;;/h12-15H,5-11H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPATUYEOPQURROQ-UHFFFAOYSA-L
MW544.26 g/mol
LogP-4.06
Rot. Bonds8

About 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide

2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide (PubChem CID 122714846) has the molecular formula C17H30I2N4 and a molecular weight of 544.26 g/mol. Its IUPAC name is 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide.

Molecular Properties

Compound Name2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide
PubChem CID122714846
Molecular FormulaC17H30I2N4
Molecular Weight544.26 g/mol
Exact Mass544.06
IUPAC Name2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide
SMILESCCc1n(CCCCCn2cc[n+](C)c2CC)cc[n+]1C.[I-].[I-]
InChIInChI=1S/C17H30N4.2HI/c1-5-16-18(3)12-14-20(16)10-8-7-9-11-21-15-13-19(4)17(21)6-2;;/h12-15H,5-11H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPATUYEOPQURROQ-UHFFFAOYSA-L
XLogP-4.06
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.26
LogP ≤ 5-4.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-[6-(2-ethyl-3-methylimidazol-3-ium-1-yl)hexyl]-3-methylimidazol-3-ium diiodide
CID 155937828
1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
CID 139401289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide?
The IUPAC name of 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide (CID 122714846) is 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide.
What is the SMILES notation for 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide?
The canonical SMILES for 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide is CCc1n(CCCCCn2cc[n+](C)c2CC)cc[n+]1C.[I-].[I-].
What is the InChIKey of 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide?
The InChIKey is PATUYEOPQURROQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H30N4.2HI/c1-5-16-18(3)12-14-20(16)10-8-7-9-11-21-15-13-19(4)17(21)6-2;;/h12-15H,5-11H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide?
2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide has a molecular weight of 544.26 g/mol, XLogP of -4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide is sourced from PubChem (CID 122714846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).