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

C23H42Cl2N4 — CID 71525194

IUPAC1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
SMILESC[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C23H42N4.2ClH/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
InChIKeySDVOJKYKHRSJGG-UHFFFAOYSA-L
MW445.52 g/mol
LogP-1.28
Rot. Bonds16

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

1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride (PubChem CID 71525194) has the molecular formula C23H42Cl2N4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride.

Molecular Properties

Compound Name1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
PubChem CID71525194
Molecular FormulaC23H42Cl2N4
Molecular Weight445.52 g/mol
Exact Mass444.28
IUPAC Name1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
SMILESC[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C23H42N4.2ClH/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
InChIKeySDVOJKYKHRSJGG-UHFFFAOYSA-L
XLogP-1.28
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol bromide
CID 89440074
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride?
The IUPAC name of 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride (CID 71525194) is 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride.
What is the SMILES notation for 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride?
The canonical SMILES for 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride is C[n+]1ccn(CCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-].
What is the InChIKey of 1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride?
The InChIKey is SDVOJKYKHRSJGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H42N4.2ClH/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 dichloride?
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride has a molecular weight of 445.52 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 dichloride is sourced from PubChem (CID 71525194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).