methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene

C32H45N9O8S2 — CID 91553214

IUPACmethanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene
SMILESCS(=O)(=O)O[O-].CS(=O)(=O)O[O-].Cc1ccc(/N=N/c2n(CCCCCn3cc[n+](C)c3/N=N/c3ccc(N4CCCC4)cc3)cc[n+]2C)cc1
InChIInChI=1S/C30H39N9.2CH4O4S/c1-25-9-11-26(12-10-25)31-33-29-35(2)21-23-38(29)19-5-4-6-20-39-24-22-36(3)30(39)34-32-27-13-15-28(16-14-27)37-17-7-8-18-37;2*1-6(3,4)5-2/h9-16,21-24H,4-8,17-20H2,1-3H3;2*2H,1H3/q+2;;/p-2
InChIKeyDIBJSSFNBPMFKC-UHFFFAOYSA-L
MW747.90 g/mol
LogP3.02
Rot. Bonds13

About methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene

methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene (PubChem CID 91553214) has the molecular formula C32H45N9O8S2 and a molecular weight of 747.90 g/mol. Its IUPAC name is methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene.

Molecular Properties

Compound Namemethanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene
PubChem CID91553214
Molecular FormulaC32H45N9O8S2
Molecular Weight747.90 g/mol
Exact Mass747.28
IUPAC Namemethanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene
SMILESCS(=O)(=O)O[O-].CS(=O)(=O)O[O-].Cc1ccc(/N=N/c2n(CCCCCn3cc[n+](C)c3/N=N/c3ccc(N4CCCC4)cc3)cc[n+]2C)cc1
InChIInChI=1S/C30H39N9.2CH4O4S/c1-25-9-11-26(12-10-25)31-33-29-35(2)21-23-38(29)19-5-4-6-20-39-24-22-36(3)30(39)34-32-27-13-15-28(16-14-27)37-17-7-8-18-37;2*1-6(3,4)5-2/h9-16,21-24H,4-8,17-20H2,1-3H3;2*2H,1H3/q+2;;/p-2
InChIKeyDIBJSSFNBPMFKC-UHFFFAOYSA-L
XLogP3.02
TPSA203.16 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(5-aminopentyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline
CID 122549887
(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
CID 145088074
N-[4-[4-[[1-[6-[2-[[4-(4-acetamidoanilino)phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]diazenyl]anilino]phenyl]acetamide
CID 58671696
1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
CID 87902192
(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate
CID 159321955
4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline
CID 58671868
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate
CID 158737191
CID 140900674
CID 140900674
2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
CID 20741728
(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 58978635
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
CID 87739139
methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene
CID 121366173

Frequently Asked Questions

What is the IUPAC name of methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene?
The IUPAC name of methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene (CID 91553214) is methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene.
What is the SMILES notation for methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene?
The canonical SMILES for methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene is CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].Cc1ccc(/N=N/c2n(CCCCCn3cc[n+](C)c3/N=N/c3ccc(N4CCCC4)cc3)cc[n+]2C)cc1.
What is the InChIKey of methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene?
The InChIKey is DIBJSSFNBPMFKC-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H39N9.2CH4O4S/c1-25-9-11-26(12-10-25)31-33-29-35(2)21-23-38(29)19-5-4-6-20-39-24-22-36(3)30(39)34-32-27-13-15-28(16-14-27)37-17-7-8-18-37;2*1-6(3,4)5-2/h9-16,21-24H,4-8,17-20H2,1-3H3;2*2H,1H3/q+2;;/p-2.
What are the key properties of methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene?
methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene has a molecular weight of 747.90 g/mol, XLogP of 3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene is sourced from PubChem (CID 91553214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).