2-methyl-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]propan-1-amine;oxalic acid

C23H39NO9 — CID 70692677

IUPAC2-methyl-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]propan-1-amine;oxalic acid
SMILESCC(C)CNCCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.O=C(O)C(=O)O
InChIInChI=1S/C21H37NO5.C2H2O4/c1-13(2)12-22-10-11-23-18-15(4)17-7-6-14(3)16-8-9-20(5)25-19(24-18)21(16,17)27-26-20;3-1(4)2(5)6/h13-19,22H,6-12H2,1-5H3;(H,3,4)(H,5,6)/t14-,15-,16+,17+,18+,19-,20-,21-;/m1./s1
InChIKeyIDOOERNWLXTGMW-IGYWIJILSA-N
MW473.56 g/mol
LogP2.61
Rot. Bonds6

About 2-methyl-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]propan-1-amine;oxalic acid

2-methyl-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]propan-1-amine;oxalic acid (PubChem CID 70692677) has the molecular formula C23H39NO9 and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-methyl-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]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name2-methyl-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]propan-1-amine;oxalic acid
PubChem CID70692677
Molecular FormulaC23H39NO9
Molecular Weight473.56 g/mol
Exact Mass473.26
IUPAC Name2-methyl-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]propan-1-amine;oxalic acid
SMILESCC(C)CNCCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.O=C(O)C(=O)O
InChIInChI=1S/C21H37NO5.C2H2O4/c1-13(2)12-22-10-11-23-18-15(4)17-7-6-14(3)16-8-9-20(5)25-19(24-18)21(16,17)27-26-20;3-1(4)2(5)6/h13-19,22H,6-12H2,1-5H3;(H,3,4)(H,5,6)/t14-,15-,16+,17+,18+,19-,20-,21-;/m1./s1
InChIKeyIDOOERNWLXTGMW-IGYWIJILSA-N
XLogP2.61
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methyl-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]propan-1-amine;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-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]propan-1-amine;oxalic acid?
The IUPAC name of 2-methyl-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]propan-1-amine;oxalic acid (CID 70692677) is 2-methyl-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]propan-1-amine;oxalic acid.
What is the SMILES notation for 2-methyl-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]propan-1-amine;oxalic acid?
The canonical SMILES for 2-methyl-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]propan-1-amine;oxalic acid is CC(C)CNCCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-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]propan-1-amine;oxalic acid?
The InChIKey is IDOOERNWLXTGMW-IGYWIJILSA-N. The full InChI is InChI=1S/C21H37NO5.C2H2O4/c1-13(2)12-22-10-11-23-18-15(4)17-7-6-14(3)16-8-9-20(5)25-19(24-18)21(16,17)27-26-20;3-1(4)2(5)6/h13-19,22H,6-12H2,1-5H3;(H,3,4)(H,5,6)/t14-,15-,16+,17+,18+,19-,20-,21-;/m1./s1.
What are the key properties of 2-methyl-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]propan-1-amine;oxalic acid?
2-methyl-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]propan-1-amine;oxalic acid has a molecular weight of 473.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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]propan-1-amine;oxalic acid is sourced from PubChem (CID 70692677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).