dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride

C31H64ClNO7 — CID 112500509

IUPACdodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C31H64NO7.ClH/c1-5-7-9-11-13-14-15-16-17-19-21-32(3,4)23-26(33)24-37-25-27-28(34)29(35)30(36)31(39-27)38-22-20-18-12-10-8-6-2;/h26-31,33-36H,5-25H2,1-4H3;1H/q+1;/p-1/t26?,27-,28-,29+,30-,31-;/m1./s1
InChIKeyLCDDCZYALRMCED-BSMQVTSWSA-M
MW598.31 g/mol
LogP1.55
Rot. Bonds25

About dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride

dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride (PubChem CID 112500509) has the molecular formula C31H64ClNO7 and a molecular weight of 598.31 g/mol. Its IUPAC name is dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride.

Molecular Properties

Compound Namedodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride
PubChem CID112500509
Molecular FormulaC31H64ClNO7
Molecular Weight598.31 g/mol
Exact Mass597.44
IUPAC Namedodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C31H64NO7.ClH/c1-5-7-9-11-13-14-15-16-17-19-21-32(3,4)23-26(33)24-37-25-27-28(34)29(35)30(36)31(39-27)38-22-20-18-12-10-8-6-2;/h26-31,33-36H,5-25H2,1-4H3;1H/q+1;/p-1/t26?,27-,28-,29+,30-,31-;/m1./s1
InChIKeyLCDDCZYALRMCED-BSMQVTSWSA-M
XLogP1.55
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.31
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride?
The IUPAC name of dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride (CID 112500509) is dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride.
What is the SMILES notation for dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride?
The canonical SMILES for dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride?
The InChIKey is LCDDCZYALRMCED-BSMQVTSWSA-M. The full InChI is InChI=1S/C31H64NO7.ClH/c1-5-7-9-11-13-14-15-16-17-19-21-32(3,4)23-26(33)24-37-25-27-28(34)29(35)30(36)31(39-27)38-22-20-18-12-10-8-6-2;/h26-31,33-36H,5-25H2,1-4H3;1H/q+1;/p-1/t26?,27-,28-,29+,30-,31-;/m1./s1.
What are the key properties of dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride?
dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride has a molecular weight of 598.31 g/mol, XLogP of 1.55, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-hydroxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]propyl]-dimethylazanium chloride is sourced from PubChem (CID 112500509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).