1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium

C35H41N2O2+ — CID 169273841

IUPAC1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium
SMILESCC(C)CCOc1cc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)c(OCCC(C)C)c2ccccc12
InChIInChI=1S/C35H41N2O2/c1-26(2)15-19-38-34-22-31(35(39-20-16-27(3)4)33-12-8-7-11-32(33)34)24-37-18-17-36(25-37)23-28-13-14-29-9-5-6-10-30(29)21-28/h5-14,17-18,21-22,25-27H,15-16,19-20,23-24H2,1-4H3/q+1
InChIKeyRMPNLENEBNGEGQ-UHFFFAOYSA-N
MW521.73 g/mol
LogP8.03
Rot. Bonds12

About 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium

1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium (PubChem CID 169273841) has the molecular formula C35H41N2O2+ and a molecular weight of 521.73 g/mol. Its IUPAC name is 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium
PubChem CID169273841
Molecular FormulaC35H41N2O2+
Molecular Weight521.73 g/mol
Exact Mass521.32
IUPAC Name1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium
SMILESCC(C)CCOc1cc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)c(OCCC(C)C)c2ccccc12
InChIInChI=1S/C35H41N2O2/c1-26(2)15-19-38-34-22-31(35(39-20-16-27(3)4)33-12-8-7-11-32(33)34)24-37-18-17-36(25-37)23-28-13-14-29-9-5-6-10-30(29)21-28/h5-14,17-18,21-22,25-27H,15-16,19-20,23-24H2,1-4H3/q+1
InChIKeyRMPNLENEBNGEGQ-UHFFFAOYSA-N
XLogP8.03
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium with MolForge

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Related Compounds

1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
CID 125115477
3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole
CID 71560994
3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]indol-1-ide
CID 71561121
[4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide
CID 159156361
2,3-dimethyl-1,4-bis(3-methylbutoxy)naphthalene
CID 153323329
[2-(3-methylbutoxy)naphthalen-1-yl]methanol
CID 43505713
1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-(3-methylimidazol-3-ium-1-yl)ethanone
CID 172824365
3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate
CID 154418602
1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium
CID 101432409
1-ethyl-2,3-bis(3-methylbutoxy)benzene
CID 91472485
1-(4-methylpentoxy)naphthalene
CID 83168126
1-benzyl-3-(methoxymethyl)imidazol-1-ium
CID 125115319

Frequently Asked Questions

What is the IUPAC name of 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The IUPAC name of 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium (CID 169273841) is 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium.
What is the SMILES notation for 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The canonical SMILES for 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium is CC(C)CCOc1cc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)c(OCCC(C)C)c2ccccc12.
What is the InChIKey of 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The InChIKey is RMPNLENEBNGEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N2O2/c1-26(2)15-19-38-34-22-31(35(39-20-16-27(3)4)33-12-8-7-11-32(33)34)24-37-18-17-36(25-37)23-28-13-14-29-9-5-6-10-30(29)21-28/h5-14,17-18,21-22,25-27H,15-16,19-20,23-24H2,1-4H3/q+1.
What are the key properties of 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium has a molecular weight of 521.73 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium is sourced from PubChem (CID 169273841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).