N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide

C9H15N2O3S+ — CID 70047438

IUPACN-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC[n+]1ccc(CO)cc1
InChIInChI=1S/C9H15N2O3S/c1-15(13,14)10-4-7-11-5-2-9(8-12)3-6-11/h2-3,5-6,10,12H,4,7-8H2,1H3/q+1
InChIKeyKACNLUBXRDCDGQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.98
Rot. Bonds5

About N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide

N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide (PubChem CID 70047438) has the molecular formula C9H15N2O3S+ and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide
PubChem CID70047438
Molecular FormulaC9H15N2O3S+
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC NameN-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC[n+]1ccc(CO)cc1
InChIInChI=1S/C9H15N2O3S/c1-15(13,14)10-4-7-11-5-2-9(8-12)3-6-11/h2-3,5-6,10,12H,4,7-8H2,1H3/q+1
InChIKeyKACNLUBXRDCDGQ-UHFFFAOYSA-N
XLogP-0.98
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide (CID 70047438) is N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCC[n+]1ccc(CO)cc1.
What is the InChIKey of N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide?
The InChIKey is KACNLUBXRDCDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O3S/c1-15(13,14)10-4-7-11-5-2-9(8-12)3-6-11/h2-3,5-6,10,12H,4,7-8H2,1H3/q+1.
What are the key properties of N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide?
N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide has a molecular weight of 231.30 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxymethyl)pyridin-1-ium-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 70047438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).