2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide

C26H24BrN3 — CID 134140805

IUPAC2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
SMILESCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C26H24N3.BrH/c1-2-26-28(18-20-11-12-21-7-3-4-9-23(21)17-20)15-16-29(26)19-24-14-13-22-8-5-6-10-25(22)27-24;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyDDVAWVIHIGJCLS-UHFFFAOYSA-M
MW458.40 g/mol
LogP2.14
Rot. Bonds5

About 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide

2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide (PubChem CID 134140805) has the molecular formula C26H24BrN3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide.

Molecular Properties

Compound Name2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
PubChem CID134140805
Molecular FormulaC26H24BrN3
Molecular Weight458.40 g/mol
Exact Mass457.12
IUPAC Name2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
SMILESCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C26H24N3.BrH/c1-2-26-28(18-20-11-12-21-7-3-4-9-23(21)17-20)15-16-29(26)19-24-14-13-22-8-5-6-10-25(22)27-24;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyDDVAWVIHIGJCLS-UHFFFAOYSA-M
XLogP2.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
The IUPAC name of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide (CID 134140805) is 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide.
What is the SMILES notation for 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
The canonical SMILES for 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide is CCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
The InChIKey is DDVAWVIHIGJCLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24N3.BrH/c1-2-26-28(18-20-11-12-21-7-3-4-9-23(21)17-20)15-16-29(26)19-24-14-13-22-8-5-6-10-25(22)27-24;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide has a molecular weight of 458.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide is sourced from PubChem (CID 134140805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).