[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride

C41H82ClNO12 — CID 139033145

IUPAC[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@H](OC[C@H]2O[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C41H82NO12.ClH/c1-5-7-9-11-13-15-16-17-18-19-21-23-25-42(3,4)27-31(43)28-50-29-32-34(44)36(46)39(49)41(53-32)52-30-33-35(45)37(47)38(48)40(54-33)51-26-24-22-20-14-12-10-8-6-2;/h31-41,43-49H,5-30H2,1-4H3;1H/q+1;/p-1/t31?,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+;/m1./s1
InChIKeyMHLZRMNWXXNDBZ-UQOQROJKSA-M
MW816.55 g/mol
LogP0.93
Rot. Bonds32

About [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride

[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride (PubChem CID 139033145) has the molecular formula C41H82ClNO12 and a molecular weight of 816.55 g/mol. Its IUPAC name is [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride.

Molecular Properties

Compound Name[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride
PubChem CID139033145
Molecular FormulaC41H82ClNO12
Molecular Weight816.55 g/mol
Exact Mass815.55
IUPAC Name[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@H](OC[C@H]2O[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C41H82NO12.ClH/c1-5-7-9-11-13-15-16-17-18-19-21-23-25-42(3,4)27-31(43)28-50-29-32-34(44)36(46)39(49)41(53-32)52-30-33-35(45)37(47)38(48)40(54-33)51-26-24-22-20-14-12-10-8-6-2;/h31-41,43-49H,5-30H2,1-4H3;1H/q+1;/p-1/t31?,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+;/m1./s1
InChIKeyMHLZRMNWXXNDBZ-UQOQROJKSA-M
XLogP0.93
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.55
LogP ≤ 50.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride with MolForge

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Related Compounds

[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 112500524
sodium 3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
CID 165412081
sodium 3-[[(2R,3S,4S,5R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropane-1-sulfonate
CID 135390957
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]methoxy]-5-(methoxymethyl)oxolane-3,4-diol
CID 11165716
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-octoxyoxane-3,4,5-triol
CID 66765447
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69103773
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride?
The IUPAC name of [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride (CID 139033145) is [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride.
What is the SMILES notation for [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride?
The canonical SMILES for [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@H](OC[C@H]2O[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride?
The InChIKey is MHLZRMNWXXNDBZ-UQOQROJKSA-M. The full InChI is InChI=1S/C41H82NO12.ClH/c1-5-7-9-11-13-15-16-17-18-19-21-23-25-42(3,4)27-31(43)28-50-29-32-34(44)36(46)39(49)41(53-32)52-30-33-35(45)37(47)38(48)40(54-33)51-26-24-22-20-14-12-10-8-6-2;/h31-41,43-49H,5-30H2,1-4H3;1H/q+1;/p-1/t31?,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+;/m1./s1.
What are the key properties of [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride?
[3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride has a molecular weight of 816.55 g/mol, XLogP of 0.93, 32 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium chloride is sourced from PubChem (CID 139033145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).