lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine

C26H32I3LiN8O2 — CID 158717617

IUPAClithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine
SMILESCN(C(=O)c1cnc(I)n1C)c1cccnc1.CN(C(=O)c1cncn1C)c1cccnc1.II.[CH2-]CCC.[Li+]
InChIInChI=1S/C11H11IN4O.C11H12N4O.C4H9.I2.Li/c1-15(8-4-3-5-13-6-8)10(17)9-7-14-11(12)16(9)2;1-14-8-13-7-10(14)11(16)15(2)9-4-3-5-12-6-9;1-3-4-2;1-2;/h3-7H,1-2H3;3-8H,1-2H3;1,3-4H2,2H3;;/q;;-1;;+1
InChIKeyQCYZCFPZLIAIPZ-UHFFFAOYSA-N
MW876.25 g/mol
LogP3.18
Rot. Bonds5

About lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine

lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine (PubChem CID 158717617) has the molecular formula C26H32I3LiN8O2 and a molecular weight of 876.25 g/mol. Its IUPAC name is lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine.

Molecular Properties

Compound Namelithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine
PubChem CID158717617
Molecular FormulaC26H32I3LiN8O2
Molecular Weight876.25 g/mol
Exact Mass875.99
IUPAC Namelithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine
SMILESCN(C(=O)c1cnc(I)n1C)c1cccnc1.CN(C(=O)c1cncn1C)c1cccnc1.II.[CH2-]CCC.[Li+]
InChIInChI=1S/C11H11IN4O.C11H12N4O.C4H9.I2.Li/c1-15(8-4-3-5-13-6-8)10(17)9-7-14-11(12)16(9)2;1-14-8-13-7-10(14)11(16)15(2)9-4-3-5-12-6-9;1-3-4-2;1-2;/h3-7H,1-2H3;3-8H,1-2H3;1,3-4H2,2H3;;/q;;-1;;+1
InChIKeyQCYZCFPZLIAIPZ-UHFFFAOYSA-N
XLogP3.18
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine?
The IUPAC name of lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine (CID 158717617) is lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine.
What is the SMILES notation for lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine?
The canonical SMILES for lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine is CN(C(=O)c1cnc(I)n1C)c1cccnc1.CN(C(=O)c1cncn1C)c1cccnc1.II.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine?
The InChIKey is QCYZCFPZLIAIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O.C11H12N4O.C4H9.I2.Li/c1-15(8-4-3-5-13-6-8)10(17)9-7-14-11(12)16(9)2;1-14-8-13-7-10(14)11(16)15(2)9-4-3-5-12-6-9;1-3-4-2;1-2;/h3-7H,1-2H3;3-8H,1-2H3;1,3-4H2,2H3;;/q;;-1;;+1.
What are the key properties of lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine?
lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine has a molecular weight of 876.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;2-iodo-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide;molecular iodine is sourced from PubChem (CID 158717617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).