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

CID 11675244
CID 11675244
CID 2908636
CID 2908636
CID 45488152
CID 45488152
CID 2850100
CID 2850100
CID 118709964
CID 118709964
CID 145962635
CID 145962635
CID 145962762
CID 145962762
CID 146257189
CID 146257189
CID 2787566
CID 2787566
CID 2852493
CID 2852493
CID 3914216
CID 3914216
CID 4411107
CID 4411107

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).