1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide

C25H32N4 — CID 139140597

IUPAC1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide
SMILESCCCCC[n+]1[c-]n(Cn2[c-][n+](CCCCC)c3ccccc32)c2ccccc21
InChIInChI=1S/C25H32N4/c1-3-5-11-17-26-19-28(24-15-9-7-13-22(24)26)21-29-20-27(18-12-6-4-2)23-14-8-10-16-25(23)29/h7-10,13-16H,3-6,11-12,17-18,21H2,1-2H3
InChIKeyJUHGQUAZNNARQO-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.66
Rot. Bonds10

About 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide

1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide (PubChem CID 139140597) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide
PubChem CID139140597
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC Name1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide
SMILESCCCCC[n+]1[c-]n(Cn2[c-][n+](CCCCC)c3ccccc32)c2ccccc21
InChIInChI=1S/C25H32N4/c1-3-5-11-17-26-19-28(24-15-9-7-13-22(24)26)21-29-20-27(18-12-6-4-2)23-14-8-10-16-25(23)29/h7-10,13-16H,3-6,11-12,17-18,21H2,1-2H3
InChIKeyJUHGQUAZNNARQO-UHFFFAOYSA-N
XLogP4.66
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
CID 59324088
10-octadecylacridin-10-ium
CID 19067410
1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium
CID 10000854
1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium
CID 141373105
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide?
The IUPAC name of 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide (CID 139140597) is 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide.
What is the SMILES notation for 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide?
The canonical SMILES for 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide is CCCCC[n+]1[c-]n(Cn2[c-][n+](CCCCC)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide?
The InChIKey is JUHGQUAZNNARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4/c1-3-5-11-17-26-19-28(24-15-9-7-13-22(24)26)21-29-20-27(18-12-6-4-2)23-14-8-10-16-25(23)29/h7-10,13-16H,3-6,11-12,17-18,21H2,1-2H3.
What are the key properties of 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide?
1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide has a molecular weight of 388.56 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide is sourced from PubChem (CID 139140597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).