1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide

C23H42I2N4 — CID 46186173

IUPAC1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C23H42N4.2HI/c1-24-18-20-26(22-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27-21-19-25(2)23-27;;/h18-23H,3-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNXXQLZSTCLJYCC-UHFFFAOYSA-L
MW628.43 g/mol
LogP-1.28
Rot. Bonds16

About 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide

1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide (PubChem CID 46186173) has the molecular formula C23H42I2N4 and a molecular weight of 628.43 g/mol. Its IUPAC name is 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide
PubChem CID46186173
Molecular FormulaC23H42I2N4
Molecular Weight628.43 g/mol
Exact Mass628.15
IUPAC Name1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C23H42N4.2HI/c1-24-18-20-26(22-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27-21-19-25(2)23-27;;/h18-23H,3-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNXXQLZSTCLJYCC-UHFFFAOYSA-L
XLogP-1.28
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.43
LogP ≤ 5-1.28
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide (CID 46186173) is 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide is C[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide?
The InChIKey is NXXQLZSTCLJYCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H42N4.2HI/c1-24-18-20-26(22-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27-21-19-25(2)23-27;;/h18-23H,3-17H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide?
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide has a molecular weight of 628.43 g/mol, XLogP of -1.28, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium diiodide is sourced from PubChem (CID 46186173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).