methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate

C32H61N2O8S2+ — CID 88629785

IUPACmethanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CS(=O)(=O)CCC[n+]1ccccc1)OC.CS(=O)(=O)O
InChIInChI=1S/C31H56N2O5S.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-32-31(34)38-28-30(37-2)29-39(35,36)27-22-26-33-24-20-18-21-25-33;1-5(2,3)4/h18,20-21,24-25,30H,3-17,19,22-23,26-29H2,1-2H3;1H3,(H,2,3,4)/p+1
InChIKeyVGWSFUZJAPUQDO-UHFFFAOYSA-O
MW665.98 g/mol
LogP6.29
Rot. Bonds26

About methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate

methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate (PubChem CID 88629785) has the molecular formula C32H61N2O8S2+ and a molecular weight of 665.98 g/mol. Its IUPAC name is methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate.

Molecular Properties

Compound Namemethanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
PubChem CID88629785
Molecular FormulaC32H61N2O8S2+
Molecular Weight665.98 g/mol
Exact Mass665.39
IUPAC Namemethanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CS(=O)(=O)CCC[n+]1ccccc1)OC.CS(=O)(=O)O
InChIInChI=1S/C31H56N2O5S.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-32-31(34)38-28-30(37-2)29-39(35,36)27-22-26-33-24-20-18-21-25-33;1-5(2,3)4/h18,20-21,24-25,30H,3-17,19,22-23,26-29H2,1-2H3;1H3,(H,2,3,4)/p+1
InChIKeyVGWSFUZJAPUQDO-UHFFFAOYSA-O
XLogP6.29
TPSA139.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.98
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate with MolForge

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Related Compounds

[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
CID 67882257
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835030
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14835026

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate?
The IUPAC name of methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate (CID 88629785) is methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate.
What is the SMILES notation for methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate?
The canonical SMILES for methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CS(=O)(=O)CCC[n+]1ccccc1)OC.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate?
The InChIKey is VGWSFUZJAPUQDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H56N2O5S.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-32-31(34)38-28-30(37-2)29-39(35,36)27-22-26-33-24-20-18-21-25-33;1-5(2,3)4/h18,20-21,24-25,30H,3-17,19,22-23,26-29H2,1-2H3;1H3,(H,2,3,4)/p+1.
What are the key properties of methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate?
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate has a molecular weight of 665.98 g/mol, XLogP of 6.29, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate is sourced from PubChem (CID 88629785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).