2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium

C21H21N2O+ — CID 5211135

IUPAC2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium
SMILESCC(C)[n+]1c(COc2ccc3ccccc3c2)[nH]c2ccccc21
InChIInChI=1S/C21H20N2O/c1-15(2)23-20-10-6-5-9-19(20)22-21(23)14-24-18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15H,14H2,1-2H3/p+1
InChIKeyVQWOQNJCIPHKDE-UHFFFAOYSA-O
MW317.41 g/mol
LogP4.77
Rot. Bonds4

About 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium

2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium (PubChem CID 5211135) has the molecular formula C21H21N2O+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium
PubChem CID5211135
Molecular FormulaC21H21N2O+
Molecular Weight317.41 g/mol
Exact Mass317.16
IUPAC Name2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium
SMILESCC(C)[n+]1c(COc2ccc3ccccc3c2)[nH]c2ccccc21
InChIInChI=1S/C21H20N2O/c1-15(2)23-20-10-6-5-9-19(20)22-21(23)14-24-18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15H,14H2,1-2H3/p+1
InChIKeyVQWOQNJCIPHKDE-UHFFFAOYSA-O
XLogP4.77
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium
CID 4740083
3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4105712
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
2-ethoxynaphthalene
CID 118978197
1-methyl-2-(naphthalen-2-yloxymethyl)-5-propan-2-ylpyrrole
CID 140976592
2-(2-methoxypropoxy)naphthalene
CID 155439775
N,2-dimethyl-3-naphthalen-2-yloxypropan-1-amine
CID 62459950
3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium
CID 5084583
N-(2-methylpropyl)-5-naphthalen-2-yloxypentan-1-amine
CID 63498763
N,N-dimethyl-1-naphthalen-2-yloxypropan-2-amine
CID 4189894
6-(naphthalen-2-yloxymethyl)-1,3,5-triazine-2,4-diamine
CID 9137806
10-propan-2-ylacridin-10-ium
CID 101440636

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium?
The IUPAC name of 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium (CID 5211135) is 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium is CC(C)[n+]1c(COc2ccc3ccccc3c2)[nH]c2ccccc21.
What is the InChIKey of 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium?
The InChIKey is VQWOQNJCIPHKDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O/c1-15(2)23-20-10-6-5-9-19(20)22-21(23)14-24-18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15H,14H2,1-2H3/p+1.
What are the key properties of 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium?
2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium has a molecular weight of 317.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-yloxymethyl)-3-propan-2-yl-1H-benzimidazol-3-ium is sourced from PubChem (CID 5211135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).