1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide

C27H31BrN2O2 — CID 127050988

IUPAC1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide
SMILESCCOc1ccccc1OCCn1c[n+](Cc2ccc(C(C)C)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C27H31N2O2.BrH/c1-4-30-26-11-7-8-12-27(26)31-18-17-28-20-29(25-10-6-5-9-24(25)28)19-22-13-15-23(16-14-22)21(2)3;/h5-16,20-21H,4,17-19H2,1-3H3;1H/q+1;/p-1
InChIKeyMJQRMOGOJQVYDS-UHFFFAOYSA-M
MW495.46 g/mol
LogP2.58
Rot. Bonds9

About 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide

1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide (PubChem CID 127050988) has the molecular formula C27H31BrN2O2 and a molecular weight of 495.46 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide
PubChem CID127050988
Molecular FormulaC27H31BrN2O2
Molecular Weight495.46 g/mol
Exact Mass494.16
IUPAC Name1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide
SMILESCCOc1ccccc1OCCn1c[n+](Cc2ccc(C(C)C)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C27H31N2O2.BrH/c1-4-30-26-11-7-8-12-27(26)31-18-17-28-20-29(25-10-6-5-9-24(25)28)19-22-13-15-23(16-14-22)21(2)3;/h5-16,20-21H,4,17-19H2,1-3H3;1H/q+1;/p-1
InChIKeyMJQRMOGOJQVYDS-UHFFFAOYSA-M
XLogP2.58
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide?
The IUPAC name of 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide (CID 127050988) is 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide.
What is the SMILES notation for 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide?
The canonical SMILES for 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide is CCOc1ccccc1OCCn1c[n+](Cc2ccc(C(C)C)cc2)c2ccccc21.[Br-].
What is the InChIKey of 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide?
The InChIKey is MJQRMOGOJQVYDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31N2O2.BrH/c1-4-30-26-11-7-8-12-27(26)31-18-17-28-20-29(25-10-6-5-9-24(25)28)19-22-13-15-23(16-14-22)21(2)3;/h5-16,20-21H,4,17-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide?
1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide has a molecular weight of 495.46 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide is sourced from PubChem (CID 127050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).