1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium

C32H58NO3+ — CID 88527875

IUPAC1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCC[n+]2ccccc2)O1
InChIInChI=1S/C32H58NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-35-30-31(36-32)29-34-28-23-17-16-20-25-33-26-21-18-22-27-33/h18,21-22,26-27,31-32H,2-17,19-20,23-25,28-30H2,1H3/q+1/t31-,32-/m1/s1
InChIKeyCDJQELCLCIEKFR-ROJLCIKYSA-N
MW504.82 g/mol
LogP8.55
Rot. Bonds25

About 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium

1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium (PubChem CID 88527875) has the molecular formula C32H58NO3+ and a molecular weight of 504.82 g/mol. Its IUPAC name is 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium
PubChem CID88527875
Molecular FormulaC32H58NO3+
Molecular Weight504.82 g/mol
Exact Mass504.44
IUPAC Name1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCC[n+]2ccccc2)O1
InChIInChI=1S/C32H58NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-35-30-31(36-32)29-34-28-23-17-16-20-25-33-26-21-18-22-27-33/h18,21-22,26-27,31-32H,2-17,19-20,23-25,28-30H2,1H3/q+1/t31-,32-/m1/s1
InChIKeyCDJQELCLCIEKFR-ROJLCIKYSA-N
XLogP8.55
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 58.55
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'}

Analyze 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium
CID 88529103
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061
[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528090
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528173
6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexan-1-ol
CID 23042923
[(2R,4R)-4-(tetradecoxymethyl)-1,3-dioxolan-2-yl]methanol
CID 129383460
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 14785909
(2-pentadecyl-1,3-dioxolan-4-yl)methoxymethanol
CID 123535578
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium?
The IUPAC name of 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium (CID 88527875) is 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium.
What is the SMILES notation for 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium?
The canonical SMILES for 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium is CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCC[n+]2ccccc2)O1.
What is the InChIKey of 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium?
The InChIKey is CDJQELCLCIEKFR-ROJLCIKYSA-N. The full InChI is InChI=1S/C32H58NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-35-30-31(36-32)29-34-28-23-17-16-20-25-33-26-21-18-22-27-33/h18,21-22,26-27,31-32H,2-17,19-20,23-25,28-30H2,1H3/q+1/t31-,32-/m1/s1.
What are the key properties of 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium?
1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium has a molecular weight of 504.82 g/mol, XLogP of 8.55, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium is sourced from PubChem (CID 88527875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).