1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium

C46H83N2O3+ — CID 102232258

IUPAC1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium
SMILESCCCCCCCCCCCCOc1ccc(-n2cc[n+](C)c2)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C46H83N2O3/c1-5-8-11-14-17-20-23-26-29-32-39-49-44-36-35-43(48-38-37-47(4)42-48)45(50-40-33-30-27-24-21-18-15-12-9-6-2)46(44)51-41-34-31-28-25-22-19-16-13-10-7-3/h35-38,42H,5-34,39-41H2,1-4H3/q+1
InChIKeyKYIHKYCKMGACPU-UHFFFAOYSA-N
MW712.18 g/mol
LogP14.20
Rot. Bonds37

About 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium

1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium (PubChem CID 102232258) has the molecular formula C46H83N2O3+ and a molecular weight of 712.18 g/mol. Its IUPAC name is 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium
PubChem CID102232258
Molecular FormulaC46H83N2O3+
Molecular Weight712.18 g/mol
Exact Mass711.64
IUPAC Name1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium
SMILESCCCCCCCCCCCCOc1ccc(-n2cc[n+](C)c2)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C46H83N2O3/c1-5-8-11-14-17-20-23-26-29-32-39-49-44-36-35-43(48-38-37-47(4)42-48)45(50-40-33-30-27-24-21-18-15-12-9-6-2)46(44)51-41-34-31-28-25-22-19-16-13-10-7-3/h35-38,42H,5-34,39-41H2,1-4H3/q+1
InChIKeyKYIHKYCKMGACPU-UHFFFAOYSA-N
XLogP14.20
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.18
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3,4-tridodecoxyphenol
CID 67180426
1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium
CID 101217374
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,2,3-tridodecoxybenzene
CID 11308140
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-trihexadecoxybenzene
CID 15518170
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
CID 175685653
2,3,4-tridodecoxybenzamide
CID 172754331
1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium
CID 102165464
1-(2,3,4-tridodecoxyphenyl)-N-[4-[2-[4-[(2,3,4-tridodecoxyphenyl)methylideneamino]phenyl]ethyl]phenyl]methanimine
CID 100989160
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium (CID 102232258) is 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium is CCCCCCCCCCCCOc1ccc(-n2cc[n+](C)c2)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium?
The InChIKey is KYIHKYCKMGACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83N2O3/c1-5-8-11-14-17-20-23-26-29-32-39-49-44-36-35-43(48-38-37-47(4)42-48)45(50-40-33-30-27-24-21-18-15-12-9-6-2)46(44)51-41-34-31-28-25-22-19-16-13-10-7-3/h35-38,42H,5-34,39-41H2,1-4H3/q+1.
What are the key properties of 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium?
1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium has a molecular weight of 712.18 g/mol, XLogP of 14.20, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium is sourced from PubChem (CID 102232258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).