1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium

C21H29IN4O2+2 — CID 122452434

IUPAC1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
SMILESCc1cc(OCCCn2cc[n+](C)c2)c(I)cc1OCCCn1cc[n+](C)c1
InChIInChI=1S/C21H29IN4O2/c1-18-14-21(28-13-5-7-26-11-9-24(3)17-26)19(22)15-20(18)27-12-4-6-25-10-8-23(2)16-25/h8-11,14-17H,4-7,12-13H2,1-3H3/q+2
InChIKeyAZUVVYAGRQHATD-UHFFFAOYSA-N
MW496.39 g/mol
LogP2.79
Rot. Bonds10

About 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium

1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium (PubChem CID 122452434) has the molecular formula C21H29IN4O2+2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
PubChem CID122452434
Molecular FormulaC21H29IN4O2+2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
SMILESCc1cc(OCCCn2cc[n+](C)c2)c(I)cc1OCCCn1cc[n+](C)c1
InChIInChI=1S/C21H29IN4O2/c1-18-14-21(28-13-5-7-26-11-9-24(3)17-26)19(22)15-20(18)27-12-4-6-25-10-8-23(2)16-25/h8-11,14-17H,4-7,12-13H2,1-3H3/q+2
InChIKeyAZUVVYAGRQHATD-UHFFFAOYSA-N
XLogP2.79
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[2-(2-Methylphenoxy)ethyl]imidazole
CID 868346
1-[3-(4-methylphenoxy)propyl]-1H-imidazole
CID 2841348
1-[2-(2,3-dimethylphenoxy)ethyl]-1H-imidazole
CID 868561
1-[3-(2,6-dimethylphenoxy)propyl]-1H-imidazole
CID 2843475
1-[3-(mesityloxy)propyl]-1H-imidazole
CID 3847057
1-[3-(4-methoxyphenoxy)propyl]-1H-imidazole
CID 24761416
1-Methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide
CID 46186432
1-[2-(3-methylphenoxy)ethyl]-1H-imidazole
CID 868364
1-[2-(3,5-dimethylphenoxy)ethyl]-1H-imidazole
CID 868468
1-[3-(4-tert-butylphenoxy)propyl]-1H-imidazole
CID 2843930
1-[3-(3-methylphenoxy)propyl]-1H-imidazole
CID 2841257
1-[2-(2-allylphenoxy)ethyl]-1H-imidazole
CID 762621

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium (CID 122452434) is 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium is Cc1cc(OCCCn2cc[n+](C)c2)c(I)cc1OCCCn1cc[n+](C)c1.
What is the InChIKey of 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
The InChIKey is AZUVVYAGRQHATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29IN4O2/c1-18-14-21(28-13-5-7-26-11-9-24(3)17-26)19(22)15-20(18)27-12-4-6-25-10-8-23(2)16-25/h8-11,14-17H,4-7,12-13H2,1-3H3/q+2.
What are the key properties of 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium has a molecular weight of 496.39 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 122452434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).