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

C30H52NO4+ — CID 88528090

IUPAC[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
SMILESCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccccc2)O1
InChIInChI=1S/C30H52NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-30-34-27-28(35-30)26-33-29(32)21-16-14-18-23-31-24-19-15-20-25-31/h15,19-20,24-25,28,30H,2-14,16-18,21-23,26-27H2,1H3/q+1/t28-,30-/m1/s1
InChIKeyVOQOFQDQRGCKPG-PQHLKRTFSA-N
MW490.75 g/mol
LogP7.30
Rot. Bonds22

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

[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate (PubChem CID 88528090) has the molecular formula C30H52NO4+ and a molecular weight of 490.75 g/mol. Its IUPAC name is [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate.

Molecular Properties

Compound Name[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
PubChem CID88528090
Molecular FormulaC30H52NO4+
Molecular Weight490.75 g/mol
Exact Mass490.39
IUPAC Name[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
SMILESCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccccc2)O1
InChIInChI=1S/C30H52NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-30-34-27-28(35-30)26-33-29(32)21-16-14-18-23-31-24-19-15-20-25-31/h15,19-20,24-25,28,30H,2-14,16-18,21-23,26-27H2,1H3/q+1/t28-,30-/m1/s1
InChIKeyVOQOFQDQRGCKPG-PQHLKRTFSA-N
XLogP7.30
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 57.30
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-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
The IUPAC name of [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate (CID 88528090) is [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate.
What is the SMILES notation for [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
The canonical SMILES for [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate is CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccccc2)O1.
What is the InChIKey of [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
The InChIKey is VOQOFQDQRGCKPG-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H52NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-30-34-27-28(35-30)26-33-29(32)21-16-14-18-23-31-24-19-15-20-25-31/h15,19-20,24-25,28,30H,2-14,16-18,21-23,26-27H2,1H3/q+1/t28-,30-/m1/s1.
What are the key properties of [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate?
[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate has a molecular weight of 490.75 g/mol, XLogP of 7.30, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate is sourced from PubChem (CID 88528090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).