2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate

C21H25Br2N3O — CID 3289087

IUPAC2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
SMILESCCCCCCC[n+]1c(NCc2cc(Br)cc(Br)c2[O-])[nH]c2ccccc21
InChIInChI=1S/C21H25Br2N3O/c1-2-3-4-5-8-11-26-19-10-7-6-9-18(19)25-21(26)24-14-15-12-16(22)13-17(23)20(15)27/h6-7,9-10,12-13H,2-5,8,11,14H2,1H3,(H2,24,25,27)
InChIKeyRWPRKTNGSQBFCN-UHFFFAOYSA-N
MW495.26 g/mol
LogP5.64
Rot. Bonds9

About 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate

2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate (PubChem CID 3289087) has the molecular formula C21H25Br2N3O and a molecular weight of 495.26 g/mol. Its IUPAC name is 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate.

Molecular Properties

Compound Name2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
PubChem CID3289087
Molecular FormulaC21H25Br2N3O
Molecular Weight495.26 g/mol
Exact Mass493.04
IUPAC Name2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
SMILESCCCCCCC[n+]1c(NCc2cc(Br)cc(Br)c2[O-])[nH]c2ccccc21
InChIInChI=1S/C21H25Br2N3O/c1-2-3-4-5-8-11-26-19-10-7-6-9-18(19)25-21(26)24-14-15-12-16(22)13-17(23)20(15)27/h6-7,9-10,12-13H,2-5,8,11,14H2,1H3,(H2,24,25,27)
InChIKeyRWPRKTNGSQBFCN-UHFFFAOYSA-N
XLogP5.64
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.26
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The IUPAC name of 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate (CID 3289087) is 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate.
What is the SMILES notation for 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The canonical SMILES for 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate is CCCCCCC[n+]1c(NCc2cc(Br)cc(Br)c2[O-])[nH]c2ccccc21.
What is the InChIKey of 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The InChIKey is RWPRKTNGSQBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2N3O/c1-2-3-4-5-8-11-26-19-10-7-6-9-18(19)25-21(26)24-14-15-12-16(22)13-17(23)20(15)27/h6-7,9-10,12-13H,2-5,8,11,14H2,1H3,(H2,24,25,27).
What are the key properties of 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate has a molecular weight of 495.26 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate is sourced from PubChem (CID 3289087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).