(2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone

C26H24N5O5+ — CID 5258759

IUPAC(2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1)n1c(Cc2ccccc2)[nH+]c2ccccc21
InChIInChI=1S/C26H23N5O5/c32-26(29-21-12-6-5-11-20(21)27-24(29)15-18-9-3-1-4-10-18)19-16-22(30(33)34)25(23(17-19)31(35)36)28-13-7-2-8-14-28/h1,3-6,9-12,16-17H,2,7-8,13-15H2/p+1
InChIKeyIDSZMYSJMUOHJL-UHFFFAOYSA-O
MW486.51 g/mol
LogP4.54
Rot. Bonds6

About (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone

(2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone (PubChem CID 5258759) has the molecular formula C26H24N5O5+ and a molecular weight of 486.51 g/mol. Its IUPAC name is (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone
PubChem CID5258759
Molecular FormulaC26H24N5O5+
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name(2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1)n1c(Cc2ccccc2)[nH+]c2ccccc21
InChIInChI=1S/C26H23N5O5/c32-26(29-21-12-6-5-11-20(21)27-24(29)15-18-9-3-1-4-10-18)19-16-22(30(33)34)25(23(17-19)31(35)36)28-13-7-2-8-14-28/h1,3-6,9-12,16-17H,2,7-8,13-15H2/p+1
InChIKeyIDSZMYSJMUOHJL-UHFFFAOYSA-O
XLogP4.54
TPSA125.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
CID 5259233
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
3-chloro-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 91674503
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37429795
3-nitro-2,6-di(piperidin-1-yl)benzoic acid
CID 2803829
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3423787

Frequently Asked Questions

What is the IUPAC name of (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone?
The IUPAC name of (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone (CID 5258759) is (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone is O=C(c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1)n1c(Cc2ccccc2)[nH+]c2ccccc21.
What is the InChIKey of (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone?
The InChIKey is IDSZMYSJMUOHJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N5O5/c32-26(29-21-12-6-5-11-20(21)27-24(29)15-18-9-3-1-4-10-18)19-16-22(30(33)34)25(23(17-19)31(35)36)28-13-7-2-8-14-28/h1,3-6,9-12,16-17H,2,7-8,13-15H2/p+1.
What are the key properties of (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone?
(2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone has a molecular weight of 486.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 5258759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).