(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride

C66H123ClN2O7 — CID 173354539

About (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride

(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride (PubChem CID 173354539) has the molecular formula C66H123ClN2O7 and a molecular weight of 1092.17 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride
• PubChem CID: 173354539
• Molecular Formula: C66H123ClN2O7
• Molecular Weight: 1092.17 g/mol
• Exact Mass: 1090.90
• IUPAC Name: (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride
• SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.[Cl-]
• InChI: InChI=1S/2C21H38N.C18H36O2.C6H12O5.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3(8)6-5(10)4(9)2-11-6;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;2-17H2,1H3,(H,19,20);3-10H,1-2H2;1H/q2*+1;;;/p-2/t;;;3-,4+,5-,6-;/m...1./s1
• InChIKey: JEGQDTNKQBOBMT-VKNCTFGASA-L
• XLogP: 12.37
• TPSA: 138.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.17
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride?

The IUPAC name of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride (CID 173354539) is (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride.

What is the SMILES notation for (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride?

The canonical SMILES for (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.[Cl-].

What is the InChIKey of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride?

The InChIKey is JEGQDTNKQBOBMT-VKNCTFGASA-L. The full InChI is InChI=1S/2C21H38N.C18H36O2.C6H12O5.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3(8)6-5(10)4(9)2-11-6;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;2-17H2,1H3,(H,19,20);3-10H,1-2H2;1H/q2*+1;;;/p-2/t;;;3-,4+,5-,6-;/m...1./s1.

What are the key properties of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride?

(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride has a molecular weight of 1092.17 g/mol, XLogP of 12.37, 48 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride is sourced from PubChem (CID 173354539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).