2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

C37H39BrN2O3 — CID 134131230

IUPAC2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCOCCOCCOCc1n(Cc2ccc3ccccc3c2)c2cc(C)c(C)cc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C37H39N2O3.BrH/c1-27-20-35-36(21-28(27)2)39(25-30-13-15-32-9-5-7-11-34(32)23-30)37(26-42-19-18-41-17-16-40-3)38(35)24-29-12-14-31-8-4-6-10-33(31)22-29;/h4-15,20-23H,16-19,24-26H2,1-3H3;1H/q+1;/p-1
InChIKeyVZOQYGXIQRZIFS-UHFFFAOYSA-M
MW639.63 g/mol
LogP4.13
Rot. Bonds12

About 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134131230) has the molecular formula C37H39BrN2O3 and a molecular weight of 639.63 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134131230
Molecular FormulaC37H39BrN2O3
Molecular Weight639.63 g/mol
Exact Mass638.21
IUPAC Name2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCOCCOCCOCc1n(Cc2ccc3ccccc3c2)c2cc(C)c(C)cc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C37H39N2O3.BrH/c1-27-20-35-36(21-28(27)2)39(25-30-13-15-32-9-5-7-11-34(32)23-30)37(26-42-19-18-41-17-16-40-3)38(35)24-29-12-14-31-8-4-6-10-33(31)22-29;/h4-15,20-23H,16-19,24-26H2,1-3H3;1H/q+1;/p-1
InChIKeyVZOQYGXIQRZIFS-UHFFFAOYSA-M
XLogP4.13
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.63
LogP ≤ 54.13
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]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134131230) is 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is COCCOCCOCc1n(Cc2ccc3ccccc3c2)c2cc(C)c(C)cc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is VZOQYGXIQRZIFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H39N2O3.BrH/c1-27-20-35-36(21-28(27)2)39(25-30-13-15-32-9-5-7-11-34(32)23-30)37(26-42-19-18-41-17-16-40-3)38(35)24-29-12-14-31-8-4-6-10-33(31)22-29;/h4-15,20-23H,16-19,24-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-[2-(2-methoxyethoxy)ethoxymethyl]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 639.63 g/mol, XLogP of 4.13, 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]-5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 134131230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).