bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride

C27H36Cl2I4N8O4-2 — CID 162300242

IUPACbis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride
SMILESII.II.O=[N+]([O-])c1ccc(NCCCN2C=CN(CCCN3C=CN(CCCNc4ccc([N+](=O)[O-])cc4)C3)C2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H36N8O4.2ClH.2I2/c36-34(37)26-8-4-24(5-9-26)28-12-1-14-30-18-20-32(22-30)16-3-17-33-21-19-31(23-33)15-2-13-29-25-6-10-27(11-7-25)35(38)39;;;2*1-2/h4-11,18-21,28-29H,1-3,12-17,22-23H2;2*1H;;/p-2
InChIKeyQKWCHLPLFHMXTN-UHFFFAOYSA-L
MW1115.16 g/mol
LogP1.84
Rot. Bonds16

About bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride

bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride (PubChem CID 162300242) has the molecular formula C27H36Cl2I4N8O4-2 and a molecular weight of 1115.16 g/mol. Its IUPAC name is bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride.

Molecular Properties

Compound Namebis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride
PubChem CID162300242
Molecular FormulaC27H36Cl2I4N8O4-2
Molecular Weight1115.16 g/mol
Exact Mass1113.84
IUPAC Namebis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride
SMILESII.II.O=[N+]([O-])c1ccc(NCCCN2C=CN(CCCN3C=CN(CCCNc4ccc([N+](=O)[O-])cc4)C3)C2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H36N8O4.2ClH.2I2/c36-34(37)26-8-4-24(5-9-26)28-12-1-14-30-18-20-32(22-30)16-3-17-33-21-19-31(23-33)15-2-13-29-25-6-10-27(11-7-25)35(38)39;;;2*1-2/h4-11,18-21,28-29H,1-3,12-17,22-23H2;2*1H;;/p-2
InChIKeyQKWCHLPLFHMXTN-UHFFFAOYSA-L
XLogP1.84
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001115.16
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dibromide;hydroiodide
CID 162300231
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N-(3-chloropropyl)-4-nitroaniline
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4-N-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2-nitrobenzene-1,4-diamine;tris(molecular iodine);chloride
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4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
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CID 2885784
6-(4-nitroanilino)hexanoic acid
CID 15992782
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745

Frequently Asked Questions

What is the IUPAC name of bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride?
The IUPAC name of bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride (CID 162300242) is bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride.
What is the SMILES notation for bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride?
The canonical SMILES for bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride is II.II.O=[N+]([O-])c1ccc(NCCCN2C=CN(CCCN3C=CN(CCCNc4ccc([N+](=O)[O-])cc4)C3)C2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride?
The InChIKey is QKWCHLPLFHMXTN-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H36N8O4.2ClH.2I2/c36-34(37)26-8-4-24(5-9-26)28-12-1-14-30-18-20-32(22-30)16-3-17-33-21-19-31(23-33)15-2-13-29-25-6-10-27(11-7-25)35(38)39;;;2*1-2/h4-11,18-21,28-29H,1-3,12-17,22-23H2;2*1H;;/p-2.
What are the key properties of bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride?
bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride has a molecular weight of 1115.16 g/mol, XLogP of 1.84, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride is sourced from PubChem (CID 162300242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).