1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide

C32H26Br2N6O4 — CID 46184869

IUPAC1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccc([N+](=O)[O-])cc6)c5)cc4)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C32H26N6O4.2BrH/c39-37(40)31-9-1-25(2-10-31)21-33-17-19-35(23-33)29-13-5-27(6-14-29)28-7-15-30(16-8-28)36-20-18-34(24-36)22-26-3-11-32(12-4-26)38(41)42;;/h1-20,23-24H,21-22H2;2*1H/q+2;;/p-2
InChIKeyBYAKGQTXBQVKKE-UHFFFAOYSA-L
MW718.41 g/mol
LogP-0.57
Rot. Bonds9

About 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide

1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide (PubChem CID 46184869) has the molecular formula C32H26Br2N6O4 and a molecular weight of 718.41 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
PubChem CID46184869
Molecular FormulaC32H26Br2N6O4
Molecular Weight718.41 g/mol
Exact Mass716.04
IUPAC Name1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccc([N+](=O)[O-])cc6)c5)cc4)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C32H26N6O4.2BrH/c39-37(40)31-9-1-25(2-10-31)21-33-17-19-35(23-33)29-13-5-27(6-14-29)28-7-15-30(16-8-28)36-20-18-34(24-36)22-26-3-11-32(12-4-26)38(41)42;;/h1-20,23-24H,21-22H2;2*1H/q+2;;/p-2
InChIKeyBYAKGQTXBQVKKE-UHFFFAOYSA-L
XLogP-0.57
TPSA103.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.41
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
CID 58249738
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
CID 8865322
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
CID 142406755
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium
CID 102578253
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747
3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride
CID 158095953
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide (CID 46184869) is 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide is O=[N+]([O-])c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccc([N+](=O)[O-])cc6)c5)cc4)cc3)c2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide?
The InChIKey is BYAKGQTXBQVKKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H26N6O4.2BrH/c39-37(40)31-9-1-25(2-10-31)21-33-17-19-35(23-33)29-13-5-27(6-14-29)28-7-15-30(16-8-28)36-20-18-34(24-36)22-26-3-11-32(12-4-26)38(41)42;;/h1-20,23-24H,21-22H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide?
1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide has a molecular weight of 718.41 g/mol, XLogP of -0.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide is sourced from PubChem (CID 46184869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).