[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate

C32H56NO4+ — CID 88528173

IUPAC[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
SMILESCCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccccc2)O1
InChIInChI=1S/C32H56NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-36-29-30(37-32)28-35-31(34)23-18-16-20-25-33-26-21-17-22-27-33/h17,21-22,26-27,30,32H,2-16,18-20,23-25,28-29H2,1H3/q+1/t30-,32-/m1/s1
InChIKeyZAQYZYGKHCAVIX-XLJNKUFUSA-N
MW518.80 g/mol
LogP8.08
Rot. Bonds24

About [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate

[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate (PubChem CID 88528173) has the molecular formula C32H56NO4+ and a molecular weight of 518.80 g/mol. Its IUPAC name is [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate.

Molecular Properties

Compound Name[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
PubChem CID88528173
Molecular FormulaC32H56NO4+
Molecular Weight518.80 g/mol
Exact Mass518.42
IUPAC Name[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
SMILESCCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccccc2)O1
InChIInChI=1S/C32H56NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-36-29-30(37-32)28-35-31(34)23-18-16-20-25-33-26-21-17-22-27-33/h17,21-22,26-27,30,32H,2-16,18-20,23-25,28-29H2,1H3/q+1/t30-,32-/m1/s1
InChIKeyZAQYZYGKHCAVIX-XLJNKUFUSA-N
XLogP8.08
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 58.08
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
The IUPAC name of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate (CID 88528173) is [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate.
What is the SMILES notation for [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
The canonical SMILES for [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate is CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccccc2)O1.
What is the InChIKey of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
The InChIKey is ZAQYZYGKHCAVIX-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H56NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-36-29-30(37-32)28-35-31(34)23-18-16-20-25-33-26-21-17-22-27-33/h17,21-22,26-27,30,32H,2-16,18-20,23-25,28-29H2,1H3/q+1/t30-,32-/m1/s1.
What are the key properties of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate has a molecular weight of 518.80 g/mol, XLogP of 8.08, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate is sourced from PubChem (CID 88528173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).