cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide

C42H84INO5 — CID 16664888

IUPACcyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](C[N+](C)(C)C2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C42H84NO5.HI/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-46-40-39(44)38(36-43(3,4)37-32-28-29-33-37)48-42(45-5)41(40)47-35-31-27-25-23-21-19-17-15-13-11-9-7-2;/h37-42,44H,6-36H2,1-5H3;1H/q+1;/p-1/t38-,39-,40+,41-,42+;/m1./s1
InChIKeyBEFLBKFGGQBVHS-MDMJKWFXSA-M
MW810.04 g/mol
LogP7.91
Rot. Bonds32

About cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide

cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide (PubChem CID 16664888) has the molecular formula C42H84INO5 and a molecular weight of 810.04 g/mol. Its IUPAC name is cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Namecyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide
PubChem CID16664888
Molecular FormulaC42H84INO5
Molecular Weight810.04 g/mol
Exact Mass809.54
IUPAC Namecyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](C[N+](C)(C)C2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C42H84NO5.HI/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-46-40-39(44)38(36-43(3,4)37-32-28-29-33-37)48-42(45-5)41(40)47-35-31-27-25-23-21-19-17-15-13-11-9-7-2;/h37-42,44H,6-36H2,1-5H3;1H/q+1;/p-1/t38-,39-,40+,41-,42+;/m1./s1
InChIKeyBEFLBKFGGQBVHS-MDMJKWFXSA-M
XLogP7.91
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 16664887
(2R,3S,4R,5R,6R)-5-(12-aminododecylamino)-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]oxane-3,4-diol
CID 137641037
(2R,3S,4R,5R,6R)-5-amino-2-[(12-aminododecylamino)methyl]-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]oxane-3,4-diol
CID 137648672
(2R,3R,4S,5S,6R)-1-butyl-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
CID 72204018
cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium
CID 16664889
1-Butyl-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
CID 162995175
(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
CID 10876661
(2R,3S,4S,5R,6R)-2-[(didodecylamino)methyl]-6-[(2R,3R,4S,5S,6R)-6-[(didodecylamino)methyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
CID 11094293
Laurdimoniumhydroxypropyl decylglucoside chloride
CID 133065421
Laurdimoniumhydroxypropyl octylglucoside chloride
CID 112500509
Stearyldimoniumhydroxypropyl laurylglucoside chloride
CID 112500519
[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
CID 112500520

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide?
The IUPAC name of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide (CID 16664888) is cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide.
What is the SMILES notation for cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide?
The canonical SMILES for cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide is CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](C[N+](C)(C)C2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.[I-].
What is the InChIKey of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide?
The InChIKey is BEFLBKFGGQBVHS-MDMJKWFXSA-M. The full InChI is InChI=1S/C42H84NO5.HI/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-46-40-39(44)38(36-43(3,4)37-32-28-29-33-37)48-42(45-5)41(40)47-35-31-27-25-23-21-19-17-15-13-11-9-7-2;/h37-42,44H,6-36H2,1-5H3;1H/q+1;/p-1/t38-,39-,40+,41-,42+;/m1./s1.
What are the key properties of cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide?
cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide has a molecular weight of 810.04 g/mol, XLogP of 7.91, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-di(tetradecoxy)oxan-2-yl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 16664888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).