5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide

C48H96INO7 — CID 11193890

IUPAC5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide
SMILESCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCCCCOC[C@@H]1OC(C)(C)O[C@H]1[C@@H](OCOC)[C@H]1COC(C)(C)O1.[I-]
InChIInChI=1S/C48H96NO7.HI/c1-9-11-13-15-17-19-21-23-25-27-29-32-36-49(7,37-33-30-28-26-24-22-20-18-16-14-12-10-2)38-34-31-35-39-51-40-43-46(56-48(5,6)55-43)45(52-42-50-8)44-41-53-47(3,4)54-44;/h43-46H,9-42H2,1-8H3;1H/q+1;/p-1/t43-,44+,45-,46+;/m0./s1
InChIKeyWGSFHQOGEBAQCQ-MTWHOZAYSA-M
MW926.20 g/mol
LogP9.69
Rot. Bonds39

About 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide

5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide (PubChem CID 11193890) has the molecular formula C48H96INO7 and a molecular weight of 926.20 g/mol. Its IUPAC name is 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide.

Molecular Properties

Compound Name5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide
PubChem CID11193890
Molecular FormulaC48H96INO7
Molecular Weight926.20 g/mol
Exact Mass925.62
IUPAC Name5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide
SMILESCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCCCCOC[C@@H]1OC(C)(C)O[C@H]1[C@@H](OCOC)[C@H]1COC(C)(C)O1.[I-]
InChIInChI=1S/C48H96NO7.HI/c1-9-11-13-15-17-19-21-23-25-27-29-32-36-49(7,37-33-30-28-26-24-22-20-18-16-14-12-10-2)38-34-31-35-39-51-40-43-46(56-48(5,6)55-43)45(52-42-50-8)44-41-53-47(3,4)54-44;/h43-46H,9-42H2,1-8H3;1H/q+1;/p-1/t43-,44+,45-,46+;/m0./s1
InChIKeyWGSFHQOGEBAQCQ-MTWHOZAYSA-M
XLogP9.69
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.20
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-1-amine
CID 11361329
2-[[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5R)-5-(2-methoxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]methoxy]ethyl-trimethylsilane
CID 15663110
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
CID 10885578
2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethyl]ethanamine
CID 100983372
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 10917907
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
ethyl (2S,5S,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-5-hydroxy-4-oxooxane-2-carboxylate
CID 101055262
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
[(4R,5S)-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88611660
2-[(4S,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 24814903

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide?
The IUPAC name of 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide (CID 11193890) is 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide.
What is the SMILES notation for 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide?
The canonical SMILES for 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide is CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCCCCOC[C@@H]1OC(C)(C)O[C@H]1[C@@H](OCOC)[C@H]1COC(C)(C)O1.[I-].
What is the InChIKey of 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide?
The InChIKey is WGSFHQOGEBAQCQ-MTWHOZAYSA-M. The full InChI is InChI=1S/C48H96NO7.HI/c1-9-11-13-15-17-19-21-23-25-27-29-32-36-49(7,37-33-30-28-26-24-22-20-18-16-14-12-10-2)38-34-31-35-39-51-40-43-46(56-48(5,6)55-43)45(52-42-50-8)44-41-53-47(3,4)54-44;/h43-46H,9-42H2,1-8H3;1H/q+1;/p-1/t43-,44+,45-,46+;/m0./s1.
What are the key properties of 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide?
5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide has a molecular weight of 926.20 g/mol, XLogP of 9.69, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentyl-methyl-di(tetradecyl)azanium iodide is sourced from PubChem (CID 11193890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).