2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid

C25H42N2O10 — CID 70694716

IUPAC2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid
SMILESC[C@H]1[C@@H](OCCNCCN2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)C(=O)O
InChIInChI=1S/C23H40N2O6.C2H2O4/c1-16-4-5-19-17(2)20(27-13-9-24-8-10-25-11-14-26-15-12-25)28-21-23(19)18(16)6-7-22(3,29-21)30-31-23;3-1(4)2(5)6/h16-21,24H,4-15H2,1-3H3;(H,3,4)(H,5,6)/t16-,17-,18+,19+,20+,21-,22-,23-;/m1./s1
InChIKeyHTWUUAKJHYDYMW-RURIGXLISA-N
MW530.62 g/mol
LogP1.29
Rot. Bonds7

About 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid

2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid (PubChem CID 70694716) has the molecular formula C25H42N2O10 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid
PubChem CID70694716
Molecular FormulaC25H42N2O10
Molecular Weight530.62 g/mol
Exact Mass530.28
IUPAC Name2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid
SMILESC[C@H]1[C@@H](OCCNCCN2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)C(=O)O
InChIInChI=1S/C23H40N2O6.C2H2O4/c1-16-4-5-19-17(2)20(27-13-9-24-8-10-25-11-14-26-15-12-25)28-21-23(19)18(16)6-7-22(3,29-21)30-31-23;3-1(4)2(5)6/h16-21,24H,4-15H2,1-3H3;(H,3,4)(H,5,6)/t16-,17-,18+,19+,20+,21-,22-,23-;/m1./s1
InChIKeyHTWUUAKJHYDYMW-RURIGXLISA-N
XLogP1.29
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid with MolForge

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Related Compounds

oxalic acid;2-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 175689253
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(morpholin-4-ylamino)-4-oxobutanoate
CID 87047383
(2R)-2-methyl-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoic acid
CID 14563722
ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
CID 140718365
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(3-bromopropoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10001320
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]isoindole-1,3-dione
CID 10479249
1-[[(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(1S,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
CID 171345150
4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxymethyl]benzoic acid
CID 539547
4-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 54374487
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid?
The IUPAC name of 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid (CID 70694716) is 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid?
The canonical SMILES for 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid is C[C@H]1[C@@H](OCCNCCN2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)C(=O)O.
What is the InChIKey of 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid?
The InChIKey is HTWUUAKJHYDYMW-RURIGXLISA-N. The full InChI is InChI=1S/C23H40N2O6.C2H2O4/c1-16-4-5-19-17(2)20(27-13-9-24-8-10-25-11-14-26-15-12-25)28-21-23(19)18(16)6-7-22(3,29-21)30-31-23;3-1(4)2(5)6/h16-21,24H,4-15H2,1-3H3;(H,3,4)(H,5,6)/t16-,17-,18+,19+,20+,21-,22-,23-;/m1./s1.
What are the key properties of 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid?
2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid has a molecular weight of 530.62 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid is sourced from PubChem (CID 70694716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).