3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid

C18H31N3O5S+2 — CID 20671721

IUPAC3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCc1cc[n+](CC(=O)NCCC[N+]2(CCCS(=O)(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H29N3O5S/c1-17-4-7-20(8-5-17)16-18(22)19-6-2-9-21(11-13-26-14-12-21)10-3-15-27(23,24)25/h4-5,7-8H,2-3,6,9-16H2,1H3/p+2
InChIKeyHNGQUOTWCXYGIG-UHFFFAOYSA-P
MW401.53 g/mol
LogP-0.09
Rot. Bonds10

About 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid

3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid (PubChem CID 20671721) has the molecular formula C18H31N3O5S+2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
PubChem CID20671721
Molecular FormulaC18H31N3O5S+2
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Name3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCc1cc[n+](CC(=O)NCCC[N+]2(CCCS(=O)(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H29N3O5S/c1-17-4-7-20(8-5-17)16-18(22)19-6-2-9-21(11-13-26-14-12-21)10-3-15-27(23,24)25/h4-5,7-8H,2-3,6,9-16H2,1H3/p+2
InChIKeyHNGQUOTWCXYGIG-UHFFFAOYSA-P
XLogP-0.09
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid (CID 20671721) is 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid is Cc1cc[n+](CC(=O)NCCC[N+]2(CCCS(=O)(=O)O)CCOCC2)cc1.
What is the InChIKey of 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The InChIKey is HNGQUOTWCXYGIG-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H29N3O5S/c1-17-4-7-20(8-5-17)16-18(22)19-6-2-9-21(11-13-26-14-12-21)10-3-15-27(23,24)25/h4-5,7-8H,2-3,6,9-16H2,1H3/p+2.
What are the key properties of 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid has a molecular weight of 401.53 g/mol, XLogP of -0.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20671721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).