carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium

C31H40N6O6ReS-2 — CID 162293435

IUPACcarbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium
SMILESCn1cc[c-]c1CN(CCCCCCCCCCC(=O)Nc1ccc(NS(=O)[O-])cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C28H41N6O3S.3CO.Re/c1-32-19-11-12-26(32)22-34(23-27-29-18-21-33(27)2)20-10-8-6-4-3-5-7-9-13-28(35)30-24-14-16-25(17-15-24)31-38(36)37;3*1-2;/h11,14-19,21,31H,3-10,13,20,22-23H2,1-2H3,(H,30,35)(H,36,37);;;;/q-1;;;;/p-1
InChIKeyMCCNINJIJNRZBI-UHFFFAOYSA-M
MW810.97 g/mol
LogP4.80
Rot. Bonds18

About carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium

carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium (PubChem CID 162293435) has the molecular formula C31H40N6O6ReS-2 and a molecular weight of 810.97 g/mol. Its IUPAC name is carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium.

Molecular Properties

Compound Namecarbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium
PubChem CID162293435
Molecular FormulaC31H40N6O6ReS-2
Molecular Weight810.97 g/mol
Exact Mass811.23
IUPAC Namecarbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium
SMILESCn1cc[c-]c1CN(CCCCCCCCCCC(=O)Nc1ccc(NS(=O)[O-])cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C28H41N6O3S.3CO.Re/c1-32-19-11-12-26(32)22-34(23-27-29-18-21-33(27)2)20-10-8-6-4-3-5-7-9-13-28(35)30-24-14-16-25(17-15-24)31-38(36)37;3*1-2;/h11,14-19,21,31H,3-10,13,20,22-23H2,1-2H3,(H,30,35)(H,36,37);;;;/q-1;;;;/p-1
InChIKeyMCCNINJIJNRZBI-UHFFFAOYSA-M
XLogP4.80
TPSA166.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.97
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
The IUPAC name of carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium (CID 162293435) is carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-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-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
The canonical SMILES for carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium is Cn1cc[c-]c1CN(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-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
The InChIKey is MCCNINJIJNRZBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H41N6O3S.3CO.Re/c1-32-19-11-12-26(32)22-34(23-27-29-18-21-33(27)2)20-10-8-6-4-3-5-7-9-13-28(35)30-24-14-16-25(17-15-24)31-38(36)37;3*1-2;/h11,14-19,21,31H,3-10,13,20,22-23H2,1-2H3,(H,30,35)(H,36,37);;;;/q-1;;;;/p-1.
What are the key properties of carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium?
carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium has a molecular weight of 810.97 g/mol, XLogP of 4.80, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;1-methyl-2-[[(1-methyl-3H-pyrrol-3-id-2-yl)methyl-[11-oxo-11-[4-(sulfinatoamino)anilino]undecyl]amino]methyl]imidazole;rhenium is sourced from PubChem (CID 162293435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).