1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid

C35H58N3O6+ — CID 15058564

About 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid

1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 15058564) has the molecular formula C35H58N3O6+ and a molecular weight of 616.86 g/mol. Its IUPAC name is 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid
• PubChem CID: 15058564
• Molecular Formula: C35H58N3O6+
• Molecular Weight: 616.86 g/mol
• Exact Mass: 616.43
• IUPAC Name: 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COCCOCC[n+]1cccc(C(=O)O)c1)Oc1ncccn1
• InChI: InChI=1S/C35H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-42-30-33(44-35-36-21-19-22-37-35)31-43-28-27-41-26-24-38-23-18-20-32(29-38)34(39)40/h18-23,29,33H,2-17,24-28,30-31H2,1H3/p+1
• InChIKey: DXXPWQPGJCSVRA-UHFFFAOYSA-O
• XLogP: 7.22
• TPSA: 103.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.86
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid?

The IUPAC name of 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid (CID 15058564) is 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid is CCCCCCCCCCCCCCCCCCOCC(COCCOCC[n+]1cccc(C(=O)O)c1)Oc1ncccn1.

What is the InChIKey of 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid?

The InChIKey is DXXPWQPGJCSVRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-42-30-33(44-35-36-21-19-22-37-35)31-43-28-27-41-26-24-38-23-18-20-32(29-38)34(39)40/h18-23,29,33H,2-17,24-28,30-31H2,1H3/p+1.

What are the key properties of 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid?

1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 616.86 g/mol, XLogP of 7.22, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 15058564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).