1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide

C50H95N3O30 — CID 174338856

About 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide

1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide (PubChem CID 174338856) has the molecular formula C50H95N3O30 and a molecular weight of 1218.30 g/mol. Its IUPAC name is 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide.

Molecular Properties

• Compound Name: 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide
• PubChem CID: 174338856
• Molecular Formula: C50H95N3O30
• Molecular Weight: 1218.30 g/mol
• Exact Mass: 1217.60
• IUPAC Name: 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide
• SMILES: CC(COCC(C)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O)COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O)[NH+]([O-])CCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C50H95N3O30/c1-32(53(68)7-12-71-15-18-74-21-24-80-49-46(67)43(64)40(61)35(27-56)83-49)28-77-31-50(2,29-75-8-3-36(57)51-5-10-69-13-16-72-19-22-78-47-44(65)41(62)38(59)33(25-54)81-47)30-76-9-4-37(58)52-6-11-70-14-17-73-20-23-79-48-45(66)42(63)39(60)34(26-55)82-48/h32-35,38-49,53-56,59-67H,3-31H2,1-2H3,(H,51,57)(H,52,58)/t32?,33?,34?,35?,38-,39-,40-,41?,42?,43?,44?,45?,46?,47+,48+,49+,50?/m1/s1
• InChIKey: JENVWFCZRGULCW-RKHZFNQMSA-N
• XLogP: -9.62
• TPSA: 466.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 48
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.30
LogP ≤ 5	-9.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide?

The IUPAC name of 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide (CID 174338856) is 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide.

What is the SMILES notation for 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide?

The canonical SMILES for 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide is CC(COCC(C)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O)COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O)[NH+]([O-])CCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O.

What is the InChIKey of 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide?

The InChIKey is JENVWFCZRGULCW-RKHZFNQMSA-N. The full InChI is InChI=1S/C50H95N3O30/c1-32(53(68)7-12-71-15-18-74-21-24-80-49-46(67)43(64)40(61)35(27-56)83-49)28-77-31-50(2,29-75-8-3-36(57)51-5-10-69-13-16-72-19-22-78-47-44(65)41(62)38(59)33(25-54)81-47)30-76-9-4-37(58)52-6-11-70-14-17-73-20-23-79-48-45(66)42(63)39(60)34(26-55)82-48/h32-35,38-49,53-56,59-67H,3-31H2,1-2H3,(H,51,57)(H,52,58)/t32?,33?,34?,35?,38-,39-,40-,41?,42?,43?,44?,45?,46?,47+,48+,49+,50?/m1/s1.

What are the key properties of 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide?

1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide has a molecular weight of 1218.30 g/mol, XLogP of -9.62, 48 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propan-2-amine oxide is sourced from PubChem (CID 174338856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).