6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate

C31H52NO4+ — CID 101009950

About 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate

6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate (PubChem CID 101009950) has the molecular formula C31H52NO4+ and a molecular weight of 502.76 g/mol. Its IUPAC name is 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
• PubChem CID: 101009950
• Molecular Formula: C31H52NO4+
• Molecular Weight: 502.76 g/mol
• Exact Mass: 502.39
• IUPAC Name: 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCC[n+]1ccc(C2OCC(CCCCCCCCCCCC)CO2)cc1
• InChI: InChI=1S/C31H52NO4/c1-4-5-6-7-8-9-10-11-12-15-18-28-25-35-31(36-26-28)29-19-22-32(23-20-29)21-16-13-14-17-24-34-30(33)27(2)3/h19-20,22-23,28,31H,2,4-18,21,24-26H2,1,3H3/q+1
• InChIKey: JVWYBPSZCMPPPQ-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 48.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.76
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate (CID 101009950) is 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC[n+]1ccc(C2OCC(CCCCCCCCCCCC)CO2)cc1.

What is the InChIKey of 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate?

The InChIKey is JVWYBPSZCMPPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52NO4/c1-4-5-6-7-8-9-10-11-12-15-18-28-25-35-31(36-26-28)29-19-22-32(23-20-29)21-16-13-14-17-24-34-30(33)27(2)3/h19-20,22-23,28,31H,2,4-18,21,24-26H2,1,3H3/q+1.

What are the key properties of 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate?

6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate has a molecular weight of 502.76 g/mol, XLogP of 7.63, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 101009950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).