carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium

C30H41N8O5ReS2- — CID 162293450

IUPACcarbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCNC(=S)Nc1ccc(NS(=O)[O-])cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C27H42N8O2S2.3CO.Re/c1-33-19-16-28-25(33)21-35(22-26-29-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-30-27(38)31-23-11-13-24(14-12-23)32-39(36)37;3*1-2;/h11-14,16-17,19-20,32H,3-10,15,18,21-22H2,1-2H3,(H,36,37)(H2,30,31,38);;;;/p-1
InChIKeyLCSYSINFWSRBMS-UHFFFAOYSA-M
MW844.05 g/mol
LogP4.35
Rot. Bonds18

About carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium

carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium (PubChem CID 162293450) has the molecular formula C30H41N8O5ReS2- and a molecular weight of 844.05 g/mol. Its IUPAC name is carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium.

Molecular Properties

Compound Namecarbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium
PubChem CID162293450
Molecular FormulaC30H41N8O5ReS2-
Molecular Weight844.05 g/mol
Exact Mass844.22
IUPAC Namecarbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCNC(=S)Nc1ccc(NS(=O)[O-])cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C27H42N8O2S2.3CO.Re/c1-33-19-16-28-25(33)21-35(22-26-29-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-30-27(38)31-23-11-13-24(14-12-23)32-39(36)37;3*1-2;/h11-14,16-17,19-20,32H,3-10,15,18,21-22H2,1-2H3,(H,36,37)(H2,30,31,38);;;;/p-1
InChIKeyLCSYSINFWSRBMS-UHFFFAOYSA-M
XLogP4.35
TPSA174.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500844.05
LogP ≤ 54.35
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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carbon monoxide;(2S)-2-[[1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methyl-4H-imidazol-4-id-2-yl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;rhenium
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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium?
The IUPAC name of carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium (CID 162293450) is carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium.
What is the SMILES notation for carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium?
The canonical SMILES for carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium is Cn1ccnc1CN(CCCCCCCCCCNC(=S)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-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium?
The InChIKey is LCSYSINFWSRBMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42N8O2S2.3CO.Re/c1-33-19-16-28-25(33)21-35(22-26-29-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-30-27(38)31-23-11-13-24(14-12-23)32-39(36)37;3*1-2;/h11-14,16-17,19-20,32H,3-10,15,18,21-22H2,1-2H3,(H,36,37)(H2,30,31,38);;;;/p-1.
What are the key properties of carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium?
carbon monoxide;1-methyl-2-[[(1-methylimidazol-2-yl)methyl-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium has a molecular weight of 844.05 g/mol, XLogP of 4.35, 18 rotatable bonds, 3 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-[10-[[4-(sulfinatoamino)phenyl]carbamothioylamino]decyl]amino]methyl]imidazole;rhenium is sourced from PubChem (CID 162293450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).