2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate

C30H45N3O — CID 3657265

IUPAC2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
SMILESCCCCCCCCCCCCCCCC[n+]1c(NCc2ccccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C30H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-33-28-22-17-16-21-27(28)32-30(33)31-25-26-20-15-18-23-29(26)34/h15-18,20-23H,2-14,19,24-25H2,1H3,(H2,31,32,34)
InChIKeyNUNUDVUHIDJEKB-UHFFFAOYSA-N
MW463.71 g/mol
LogP7.62
Rot. Bonds18

About 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate

2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate (PubChem CID 3657265) has the molecular formula C30H45N3O and a molecular weight of 463.71 g/mol. Its IUPAC name is 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate.

Molecular Properties

Compound Name2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
PubChem CID3657265
Molecular FormulaC30H45N3O
Molecular Weight463.71 g/mol
Exact Mass463.36
IUPAC Name2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
SMILESCCCCCCCCCCCCCCCC[n+]1c(NCc2ccccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C30H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-33-28-22-17-16-21-27(28)32-30(33)31-25-26-20-15-18-23-29(26)34/h15-18,20-23H,2-14,19,24-25H2,1H3,(H2,31,32,34)
InChIKeyNUNUDVUHIDJEKB-UHFFFAOYSA-N
XLogP7.62
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 57.62
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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Related Compounds

4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3978842
2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3289087
2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate
CID 3534572
2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
CID 3928293
1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate
CID 5157435
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate
CID 4539911
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
barium(2+);bis(2-decylphenolate)
CID 101292606
lithium 2-octylphenolate
CID 23700762
cadmium(2+);bis(2-heptylphenolate)
CID 101292517

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The IUPAC name of 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate (CID 3657265) is 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate.
What is the SMILES notation for 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The canonical SMILES for 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate is CCCCCCCCCCCCCCCC[n+]1c(NCc2ccccc2[O-])[nH]c2ccccc21.
What is the InChIKey of 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The InChIKey is NUNUDVUHIDJEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-33-28-22-17-16-21-27(28)32-30(33)31-25-26-20-15-18-23-29(26)34/h15-18,20-23H,2-14,19,24-25H2,1H3,(H2,31,32,34).
What are the key properties of 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate has a molecular weight of 463.71 g/mol, XLogP of 7.62, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate is sourced from PubChem (CID 3657265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).