N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

C18H31NO5 — CID 10521195

IUPACN-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESCNCCO[C@H]1OC2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3
InChIInChI=1S/C18H31NO5/c1-11-5-6-14-12(2)15(20-10-9-19-4)21-16-18(14)13(11)7-8-17(3,22-16)23-24-18/h11-16,19H,5-10H2,1-4H3/t11-,12-,13+,14?,15+,16?,17-,18-/m1/s1
InChIKeyUZPOTTLIUZBCEZ-NMMZARMFSA-N
MW341.45 g/mol
LogP2.43
Rot. Bonds4

About N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (PubChem CID 10521195) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
PubChem CID10521195
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC NameN-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESCNCCO[C@H]1OC2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3
InChIInChI=1S/C18H31NO5/c1-11-5-6-14-12(2)15(20-10-9-19-4)21-16-18(14)13(11)7-8-17(3,22-16)23-24-18/h11-16,19H,5-10H2,1-4H3/t11-,12-,13+,14?,15+,16?,17-,18-/m1/s1
InChIKeyUZPOTTLIUZBCEZ-NMMZARMFSA-N
XLogP2.43
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The IUPAC name of N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (CID 10521195) is N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.
What is the SMILES notation for N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The canonical SMILES for N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is CNCCO[C@H]1OC2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3.
What is the InChIKey of N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The InChIKey is UZPOTTLIUZBCEZ-NMMZARMFSA-N. The full InChI is InChI=1S/C18H31NO5/c1-11-5-6-14-12(2)15(20-10-9-19-4)21-16-18(14)13(11)7-8-17(3,22-16)23-24-18/h11-16,19H,5-10H2,1-4H3/t11-,12-,13+,14?,15+,16?,17-,18-/m1/s1.
What are the key properties of N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine has a molecular weight of 341.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is sourced from PubChem (CID 10521195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).