[2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide

C30H37IN4O9S — CID 19000009

IUPAC[2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide
SMILESCC[n+]1ccccc1CN(C(=O)OCC(COC(=O)NCCc1ccc(S(N)(=O)=O)cc1)OC)C(=O)c1ccccc1OC.[I-]
InChIInChI=1S/C30H36N4O9S.HI/c1-4-33-18-8-7-9-23(33)19-34(28(35)26-10-5-6-11-27(26)41-3)30(37)43-21-24(40-2)20-42-29(36)32-17-16-22-12-14-25(15-13-22)44(31,38)39;/h5-15,18,24H,4,16-17,19-21H2,1-3H3,(H2-,31,32,36,38,39);1H
InChIKeyWFJHKYAMPRKHGP-UHFFFAOYSA-N
MW756.62 g/mol
LogP-0.58
Rot. Bonds14

About [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide

[2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide (PubChem CID 19000009) has the molecular formula C30H37IN4O9S and a molecular weight of 756.62 g/mol. Its IUPAC name is [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide.

Molecular Properties

Compound Name[2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide
PubChem CID19000009
Molecular FormulaC30H37IN4O9S
Molecular Weight756.62 g/mol
Exact Mass756.13
IUPAC Name[2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide
SMILESCC[n+]1ccccc1CN(C(=O)OCC(COC(=O)NCCc1ccc(S(N)(=O)=O)cc1)OC)C(=O)c1ccccc1OC.[I-]
InChIInChI=1S/C30H36N4O9S.HI/c1-4-33-18-8-7-9-23(33)19-34(28(35)26-10-5-6-11-27(26)41-3)30(37)43-21-24(40-2)20-42-29(36)32-17-16-22-12-14-25(15-13-22)44(31,38)39;/h5-15,18,24H,4,16-17,19-21H2,1-3H3,(H2-,31,32,36,38,39);1H
InChIKeyWFJHKYAMPRKHGP-UHFFFAOYSA-N
XLogP-0.58
TPSA167.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.62
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide?
The IUPAC name of [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide (CID 19000009) is [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide.
What is the SMILES notation for [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide?
The canonical SMILES for [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide is CC[n+]1ccccc1CN(C(=O)OCC(COC(=O)NCCc1ccc(S(N)(=O)=O)cc1)OC)C(=O)c1ccccc1OC.[I-].
What is the InChIKey of [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide?
The InChIKey is WFJHKYAMPRKHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O9S.HI/c1-4-33-18-8-7-9-23(33)19-34(28(35)26-10-5-6-11-27(26)41-3)30(37)43-21-24(40-2)20-42-29(36)32-17-16-22-12-14-25(15-13-22)44(31,38)39;/h5-15,18,24H,4,16-17,19-21H2,1-3H3,(H2-,31,32,36,38,39);1H.
What are the key properties of [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide?
[2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide has a molecular weight of 756.62 g/mol, XLogP of -0.58, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxy]propyl] N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide is sourced from PubChem (CID 19000009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).