carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium

C30H40N7O6ReS- — CID 162293447

IUPACcarbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCC(=O)Nc1ccc(NS(=O)[O-])cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C27H41N7O3S.3CO.Re/c1-32-19-16-28-25(32)21-34(22-26-29-17-20-33(26)2)18-10-8-6-4-3-5-7-9-11-27(35)30-23-12-14-24(15-13-23)31-38(36)37;3*1-2;/h12-17,19-20,31H,3-11,18,21-22H2,1-2H3,(H,30,35)(H,36,37);;;;/p-1
InChIKeyDWHDGLQQTXRYJS-UHFFFAOYSA-M
MW812.97 g/mol
LogP4.40
Rot. Bonds18

About carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium

carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium (PubChem CID 162293447) has the molecular formula C30H40N7O6ReS- and a molecular weight of 812.97 g/mol. Its IUPAC name is carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium.

Molecular Properties

Compound Namecarbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium
PubChem CID162293447
Molecular FormulaC30H40N7O6ReS-
Molecular Weight812.97 g/mol
Exact Mass813.23
IUPAC Namecarbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCC(=O)Nc1ccc(NS(=O)[O-])cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C27H41N7O3S.3CO.Re/c1-32-19-16-28-25(32)21-34(22-26-29-17-20-33(26)2)18-10-8-6-4-3-5-7-9-11-27(35)30-23-12-14-24(15-13-23)31-38(36)37;3*1-2;/h12-17,19-20,31H,3-11,18,21-22H2,1-2H3,(H,30,35)(H,36,37);;;;/p-1
InChIKeyDWHDGLQQTXRYJS-UHFFFAOYSA-M
XLogP4.40
TPSA179.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.97
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
The IUPAC name of carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium (CID 162293447) is carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium.
What is the SMILES notation for carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
The canonical SMILES for carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium is Cn1ccnc1CN(CCCCCCCCCCC(=O)Nc1ccc(NS(=O)[O-])cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].
What is the InChIKey of carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
The InChIKey is DWHDGLQQTXRYJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H41N7O3S.3CO.Re/c1-32-19-16-28-25(32)21-34(22-26-29-17-20-33(26)2)18-10-8-6-4-3-5-7-9-11-27(35)30-23-12-14-24(15-13-23)31-38(36)37;3*1-2;/h12-17,19-20,31H,3-11,18,21-22H2,1-2H3,(H,30,35)(H,36,37);;;;/p-1.
What are the key properties of carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium has a molecular weight of 812.97 g/mol, XLogP of 4.40, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium is sourced from PubChem (CID 162293447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).