N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol

C33H70N2O18 — CID 171850592

IUPACN-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol
SMILESCC(O)CO.CCC(C)(OCC(O)CC(C)C)C(O)COCC(O)C(=O)O.O=CNCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C15H32N2O9.C15H30O7.C3H8O2/c18-5-1-10(21)14(25)12(23)7-17(4-3-16-9-20)8-13(24)15(26)11(22)2-6-19;1-5-15(4,22-7-11(16)6-10(2)3)13(18)9-21-8-12(17)14(19)20;1-3(5)2-4/h9-15,18-19,21-26H,1-8H2,(H,16,20);10-13,16-18H,5-9H2,1-4H3,(H,19,20);3-5H,2H2,1H3
InChIKeyVDACJQPOXXNSJL-UHFFFAOYSA-N
MW782.92 g/mol
LogP-5.27
Rot. Bonds29

About N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol

N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol (PubChem CID 171850592) has the molecular formula C33H70N2O18 and a molecular weight of 782.92 g/mol. Its IUPAC name is N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol.

Molecular Properties

Compound NameN-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol
PubChem CID171850592
Molecular FormulaC33H70N2O18
Molecular Weight782.92 g/mol
Exact Mass782.46
IUPAC NameN-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol
SMILESCC(O)CO.CCC(C)(OCC(O)CC(C)C)C(O)COCC(O)C(=O)O.O=CNCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C15H32N2O9.C15H30O7.C3H8O2/c18-5-1-10(21)14(25)12(23)7-17(4-3-16-9-20)8-13(24)15(26)11(22)2-6-19;1-5-15(4,22-7-11(16)6-10(2)3)13(18)9-21-8-12(17)14(19)20;1-3(5)2-4/h9-15,18-19,21-26H,1-8H2,(H,16,20);10-13,16-18H,5-9H2,1-4H3,(H,19,20);3-5H,2H2,1H3
InChIKeyVDACJQPOXXNSJL-UHFFFAOYSA-N
XLogP-5.27
TPSA351.09 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 5-5.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol?
The IUPAC name of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol (CID 171850592) is N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol.
What is the SMILES notation for N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol?
The canonical SMILES for N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol is CC(O)CO.CCC(C)(OCC(O)CC(C)C)C(O)COCC(O)C(=O)O.O=CNCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.
What is the InChIKey of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol?
The InChIKey is VDACJQPOXXNSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O9.C15H30O7.C3H8O2/c18-5-1-10(21)14(25)12(23)7-17(4-3-16-9-20)8-13(24)15(26)11(22)2-6-19;1-5-15(4,22-7-11(16)6-10(2)3)13(18)9-21-8-12(17)14(19)20;1-3(5)2-4/h9-15,18-19,21-26H,1-8H2,(H,16,20);10-13,16-18H,5-9H2,1-4H3,(H,19,20);3-5H,2H2,1H3.
What are the key properties of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol?
N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol has a molecular weight of 782.92 g/mol, XLogP of -5.27, 29 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol is sourced from PubChem (CID 171850592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).