2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

C22H22BrN3O2 — CID 44656035

IUPAC2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESO=C(C[n+]1c(NCCCO)[nH]c2ccccc21)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H21N3O2.BrH/c26-14-6-13-23-22-24-19-11-3-4-12-20(19)25(22)15-21(27)18-10-5-8-16-7-1-2-9-17(16)18;/h1-5,7-12,26H,6,13-15H2,(H,23,24);1H
InChIKeyCMURXWIAEYHKLY-UHFFFAOYSA-N
MW440.34 g/mol
LogP0.29
Rot. Bonds7

About 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (PubChem CID 44656035) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
PubChem CID44656035
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESO=C(C[n+]1c(NCCCO)[nH]c2ccccc21)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H21N3O2.BrH/c26-14-6-13-23-22-24-19-11-3-4-12-20(19)25(22)15-21(27)18-10-5-8-16-7-1-2-9-17(16)18;/h1-5,7-12,26H,6,13-15H2,(H,23,24);1H
InChIKeyCMURXWIAEYHKLY-UHFFFAOYSA-N
XLogP0.29
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(4-chlorophenyl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
CID 44657514
1-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone bromide
CID 44656837
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
N-[2-(3-hydroxypropylsulfanyl)ethyl]naphthalene-1-carboxamide
CID 103767307
N-[11-(naphthalene-1-carbonylamino)undecyl]naphthalene-1-carboxamide
CID 137492009
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
1-naphthalen-1-yl-2-pyrazin-1-ium-1-ylethanone
CID 4142720
2-hydroxyimino-1-naphthalen-1-ylethanone
CID 72672439
dimethyl-(2-naphthalen-1-yl-2-oxoethyl)sulfanium
CID 58905973
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
1-naphthalen-1-yldodecan-1-one
CID 3424169

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The IUPAC name of 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (CID 44656035) is 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.
What is the SMILES notation for 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The canonical SMILES for 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is O=C(C[n+]1c(NCCCO)[nH]c2ccccc21)c1cccc2ccccc12.[Br-].
What is the InChIKey of 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The InChIKey is CMURXWIAEYHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.BrH/c26-14-6-13-23-22-24-19-11-3-4-12-20(19)25(22)15-21(27)18-10-5-8-16-7-1-2-9-17(16)18;/h1-5,7-12,26H,6,13-15H2,(H,23,24);1H.
What are the key properties of 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide has a molecular weight of 440.34 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is sourced from PubChem (CID 44656035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).