methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium

C25H45N7O10S2 — CID 87308462

IUPACmethanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1cn(CCCCS(=O)(=O)OCC(Cn2ccnc2[N+](=O)[O-])OC2CCCCO2)nn1.CS(=O)(=O)[O-]
InChIInChI=1S/C24H42N7O7S.CH4O3S/c1-4-31(5-2,6-3)19-21-17-29(27-26-21)13-8-10-16-39(34,35)37-20-22(38-23-11-7-9-15-36-23)18-28-14-12-25-24(28)30(32)33;1-5(2,3)4/h12,14,17,22-23H,4-11,13,15-16,18-20H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVEDMENFGYNUTDD-UHFFFAOYSA-M
MW667.81 g/mol
LogP1.66
Rot. Bonds18

About methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium

methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium (PubChem CID 87308462) has the molecular formula C25H45N7O10S2 and a molecular weight of 667.81 g/mol. Its IUPAC name is methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium.

Molecular Properties

Compound Namemethanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium
PubChem CID87308462
Molecular FormulaC25H45N7O10S2
Molecular Weight667.81 g/mol
Exact Mass667.27
IUPAC Namemethanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1cn(CCCCS(=O)(=O)OCC(Cn2ccnc2[N+](=O)[O-])OC2CCCCO2)nn1.CS(=O)(=O)[O-]
InChIInChI=1S/C24H42N7O7S.CH4O3S/c1-4-31(5-2,6-3)19-21-17-29(27-26-21)13-8-10-16-39(34,35)37-20-22(38-23-11-7-9-15-36-23)18-28-14-12-25-24(28)30(32)33;1-5(2,3)4/h12,14,17,22-23H,4-11,13,15-16,18-20H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVEDMENFGYNUTDD-UHFFFAOYSA-M
XLogP1.66
TPSA210.70 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium?
The IUPAC name of methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium (CID 87308462) is methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium.
What is the SMILES notation for methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium?
The canonical SMILES for methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium is CC[N+](CC)(CC)Cc1cn(CCCCS(=O)(=O)OCC(Cn2ccnc2[N+](=O)[O-])OC2CCCCO2)nn1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium?
The InChIKey is VEDMENFGYNUTDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42N7O7S.CH4O3S/c1-4-31(5-2,6-3)19-21-17-29(27-26-21)13-8-10-16-39(34,35)37-20-22(38-23-11-7-9-15-36-23)18-28-14-12-25-24(28)30(32)33;1-5(2,3)4/h12,14,17,22-23H,4-11,13,15-16,18-20H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium?
methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium has a molecular weight of 667.81 g/mol, XLogP of 1.66, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;triethyl-[[1-[4-[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propoxy]sulfonylbutyl]triazol-4-yl]methyl]azanium is sourced from PubChem (CID 87308462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).