methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

C18H31N3O9S3 — CID 129318644

IUPACmethanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
SMILESCN(CCc1ccccn1)CCc1ccccn1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C15H19N3.3CH4O3S/c1-18(12-8-14-6-2-4-10-16-14)13-9-15-7-3-5-11-17-15;3*1-5(2,3)4/h2-7,10-11H,8-9,12-13H2,1H3;3*1H3,(H,2,3,4)
InChIKeyIZBAVVYJFSSNDD-UHFFFAOYSA-N
MW529.66 g/mol
LogP0.71
Rot. Bonds6

About methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (PubChem CID 129318644) has the molecular formula C18H31N3O9S3 and a molecular weight of 529.66 g/mol. Its IUPAC name is methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.

Molecular Properties

Compound Namemethanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
PubChem CID129318644
Molecular FormulaC18H31N3O9S3
Molecular Weight529.66 g/mol
Exact Mass529.12
IUPAC Namemethanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
SMILESCN(CCc1ccccn1)CCc1ccccn1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C15H19N3.3CH4O3S/c1-18(12-8-14-6-2-4-10-16-14)13-9-15-7-3-5-11-17-15;3*1-5(2,3)4/h2-7,10-11H,8-9,12-13H2,1H3;3*1H3,(H,2,3,4)
InChIKeyIZBAVVYJFSSNDD-UHFFFAOYSA-N
XLogP0.71
TPSA192.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The IUPAC name of methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (CID 129318644) is methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.
What is the SMILES notation for methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The canonical SMILES for methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is CN(CCc1ccccn1)CCc1ccccn1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The InChIKey is IZBAVVYJFSSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3.3CH4O3S/c1-18(12-8-14-6-2-4-10-16-14)13-9-15-7-3-5-11-17-15;3*1-5(2,3)4/h2-7,10-11H,8-9,12-13H2,1H3;3*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine has a molecular weight of 529.66 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is sourced from PubChem (CID 129318644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).