2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

C35H35BrN2O3 — CID 134147026

IUPAC2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCOCCOCCOCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C35H35N2O3.BrH/c1-38-18-19-39-20-21-40-26-35-36(24-27-14-16-29-8-2-4-10-31(29)22-27)33-12-6-7-13-34(33)37(35)25-28-15-17-30-9-3-5-11-32(30)23-28;/h2-17,22-23H,18-21,24-26H2,1H3;1H/q+1;/p-1
InChIKeyWDCXEKLZNXVZCJ-UHFFFAOYSA-M
MW611.58 g/mol
LogP3.52
Rot. Bonds12

About 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134147026) has the molecular formula C35H35BrN2O3 and a molecular weight of 611.58 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134147026
Molecular FormulaC35H35BrN2O3
Molecular Weight611.58 g/mol
Exact Mass610.18
IUPAC Name2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCOCCOCCOCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C35H35N2O3.BrH/c1-38-18-19-39-20-21-40-26-35-36(24-27-14-16-29-8-2-4-10-31(29)22-27)33-12-6-7-13-34(33)37(35)25-28-15-17-30-9-3-5-11-32(30)23-28;/h2-17,22-23H,18-21,24-26H2,1H3;1H/q+1;/p-1
InChIKeyWDCXEKLZNXVZCJ-UHFFFAOYSA-M
XLogP3.52
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.58
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134147026) is 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is COCCOCCOCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is WDCXEKLZNXVZCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N2O3.BrH/c1-38-18-19-39-20-21-40-26-35-36(24-27-14-16-29-8-2-4-10-31(29)22-27)33-12-6-7-13-34(33)37(35)25-28-15-17-30-9-3-5-11-32(30)23-28;/h2-17,22-23H,18-21,24-26H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 611.58 g/mol, XLogP of 3.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxymethyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 134147026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).