N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium

C29H33N5O8ReS — CID 162300623

IUPACN-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium
SMILESNOOSc1ccc(CNC(=O)CCOCCOCCN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C26H33N5O5S.3CO.Re/c27-35-36-37-25-9-7-22(8-10-25)19-30-26(32)11-15-33-17-18-34-16-14-31(20-23-5-1-3-12-28-23)21-24-6-2-4-13-29-24;3*1-2;/h1-10,12-13H,11,14-21,27H2,(H,30,32);;;;
InChIKeySTBPUXYXPBQWLU-UHFFFAOYSA-N
MW797.88 g/mol
LogP2.93
Rot. Bonds18

About N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium

N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium (PubChem CID 162300623) has the molecular formula C29H33N5O8ReS and a molecular weight of 797.88 g/mol. Its IUPAC name is N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium.

Molecular Properties

Compound NameN-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium
PubChem CID162300623
Molecular FormulaC29H33N5O8ReS
Molecular Weight797.88 g/mol
Exact Mass798.16
IUPAC NameN-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium
SMILESNOOSc1ccc(CNC(=O)CCOCCOCCN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C26H33N5O5S.3CO.Re/c27-35-36-37-25-9-7-22(8-10-25)19-30-26(32)11-15-33-17-18-34-16-14-31(20-23-5-1-3-12-28-23)21-24-6-2-4-13-29-24;3*1-2;/h1-10,12-13H,11,14-21,27H2,(H,30,32);;;;
InChIKeySTBPUXYXPBQWLU-UHFFFAOYSA-N
XLogP2.93
TPSA180.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.88
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminoperoxysulfanylphenyl)-3-[8-[bis(pyridin-2-ylmethyl)amino]octyl]thiourea;carbon monoxide;rhenium
CID 72836843
3-[acetyl(pyridin-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 113120177
N-[[4-(2-aminoethyl)phenyl]methyl]-3-pyridin-2-ylpropanamide
CID 81485528
N-[(4-fluorophenyl)methyl]-3-[methylsulfonyl(pyridin-2-ylmethyl)amino]propanamide
CID 113139758
3-[methylsulfonyl(pyridin-2-ylmethyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113139767
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
3-(3-amino-4-propoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 94759139
N-(1H-pyrazol-4-ylmethyl)-3-pyridin-2-ylpropanamide
CID 78981080
2-[5-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]naphthalen-1-yl]oxy-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 102131469
N-[(4-fluorophenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108946374

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium?
The IUPAC name of N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium (CID 162300623) is N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium.
What is the SMILES notation for N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium?
The canonical SMILES for N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium is NOOSc1ccc(CNC(=O)CCOCCOCCN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].
What is the InChIKey of N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium?
The InChIKey is STBPUXYXPBQWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S.3CO.Re/c27-35-36-37-25-9-7-22(8-10-25)19-30-26(32)11-15-33-17-18-34-16-14-31(20-23-5-1-3-12-28-23)21-24-6-2-4-13-29-24;3*1-2;/h1-10,12-13H,11,14-21,27H2,(H,30,32);;;;.
What are the key properties of N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium?
N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium has a molecular weight of 797.88 g/mol, XLogP of 2.93, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminoperoxysulfanylphenyl)methyl]-3-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]ethoxy]propanamide;carbon monoxide;rhenium is sourced from PubChem (CID 162300623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).