1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium

C30H54NO3+ — CID 88529103

IUPAC1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCC[n+]2ccccc2)O1
InChIInChI=1S/C30H54NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-30-33-28-29(34-30)27-32-26-21-20-25-31-23-18-16-19-24-31/h16,18-19,23-24,29-30H,2-15,17,20-22,25-28H2,1H3/q+1/t29-,30-/m0/s1
InChIKeyYVIPOORSLFQKTB-KYJUHHDHSA-N
MW476.77 g/mol
LogP7.77
Rot. Bonds23

About 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium

1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium (PubChem CID 88529103) has the molecular formula C30H54NO3+ and a molecular weight of 476.77 g/mol. Its IUPAC name is 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium
PubChem CID88529103
Molecular FormulaC30H54NO3+
Molecular Weight476.77 g/mol
Exact Mass476.41
IUPAC Name1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCC[n+]2ccccc2)O1
InChIInChI=1S/C30H54NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-30-33-28-29(34-30)27-32-26-21-20-25-31-23-18-16-19-24-31/h16,18-19,23-24,29-30H,2-15,17,20-22,25-28H2,1H3/q+1/t29-,30-/m0/s1
InChIKeyYVIPOORSLFQKTB-KYJUHHDHSA-N
XLogP7.77
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium?
The IUPAC name of 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium (CID 88529103) is 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium.
What is the SMILES notation for 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium?
The canonical SMILES for 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium is CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCC[n+]2ccccc2)O1.
What is the InChIKey of 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium?
The InChIKey is YVIPOORSLFQKTB-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H54NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-30-33-28-29(34-30)27-32-26-21-20-25-31-23-18-16-19-24-31/h16,18-19,23-24,29-30H,2-15,17,20-22,25-28H2,1H3/q+1/t29-,30-/m0/s1.
What are the key properties of 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium?
1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium has a molecular weight of 476.77 g/mol, XLogP of 7.77, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium is sourced from PubChem (CID 88529103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).