N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium

C27H41N7O3ReS — CID 59408659

IUPACN-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCC(=O)Nc1ccc(SOON)cc1)Cc1nccn1C.[Re]
InChIInChI=1S/C27H41N7O3S.Re/c1-32-19-16-29-25(32)21-34(22-26-30-17-20-33(26)2)18-10-8-6-4-3-5-7-9-11-27(35)31-23-12-14-24(15-13-23)38-37-36-28;/h12-17,19-20H,3-11,18,21-22,28H2,1-2H3,(H,31,35);
InChIKeyWIDHXXCYJKWUOG-UHFFFAOYSA-N
MW729.94 g/mol
LogP5.13
Rot. Bonds19

About N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium

N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium (PubChem CID 59408659) has the molecular formula C27H41N7O3ReS and a molecular weight of 729.94 g/mol. Its IUPAC name is N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium.

Molecular Properties

Compound NameN-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium
PubChem CID59408659
Molecular FormulaC27H41N7O3ReS
Molecular Weight729.94 g/mol
Exact Mass730.25
IUPAC NameN-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium
SMILESCn1ccnc1CN(CCCCCCCCCCC(=O)Nc1ccc(SOON)cc1)Cc1nccn1C.[Re]
InChIInChI=1S/C27H41N7O3S.Re/c1-32-19-16-29-25(32)21-34(22-26-30-17-20-33(26)2)18-10-8-6-4-3-5-7-9-11-27(35)31-23-12-14-24(15-13-23)38-37-36-28;/h12-17,19-20H,3-11,18,21-22,28H2,1-2H3,(H,31,35);
InChIKeyWIDHXXCYJKWUOG-UHFFFAOYSA-N
XLogP5.13
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.94
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 59408625
CID 59408625
CID 59404287
CID 59404287
CID 59404300
CID 59404300
CID 59404328
CID 59404328
CID 59404329
CID 59404329
CID 59404345
CID 59404345
CID 59404350
CID 59404350
CID 59408675
CID 59408675
CID 68408037
CID 68408037
CID 72836847
CID 72836847
CID 90688091
CID 90688091
CID 90690742
CID 90690742

Frequently Asked Questions

What is the IUPAC name of N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium?
The IUPAC name of N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium (CID 59408659) is N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium.
What is the SMILES notation for N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium?
The canonical SMILES for N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium is Cn1ccnc1CN(CCCCCCCCCCC(=O)Nc1ccc(SOON)cc1)Cc1nccn1C.[Re].
What is the InChIKey of N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium?
The InChIKey is WIDHXXCYJKWUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3S.Re/c1-32-19-16-29-25(32)21-34(22-26-30-17-20-33(26)2)18-10-8-6-4-3-5-7-9-11-27(35)31-23-12-14-24(15-13-23)38-37-36-28;/h12-17,19-20H,3-11,18,21-22,28H2,1-2H3,(H,31,35);.
What are the key properties of N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium?
N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium has a molecular weight of 729.94 g/mol, XLogP of 5.13, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminoperoxysulfanylphenyl)-11-[bis[(1-methylimidazol-2-yl)methyl]amino]undecanamide;rhenium is sourced from PubChem (CID 59408659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).