N-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

C18H31NO5 — CID 161237893

IUPACN-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESCNCCOC1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)C42OO3
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-WICWOFOQSA-N
MW341.45 g/mol
LogP2.43
Rot. Bonds4

About N-methyl-2-[[(1R,5R,9R,12R)-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,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (PubChem CID 161237893) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-methyl-2-[[(1R,5R,9R,12R)-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,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
PubChem CID161237893
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC NameN-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESCNCCOC1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)C42OO3
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-WICWOFOQSA-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'}

Analyze N-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine with MolForge

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Related Compounds

N-methyl-2-[[(1S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 58206186
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
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)-10-(2-bromoethoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166876566
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(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
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(Z)-4-[[(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]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 46227494
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-[(E)-4-[[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 5473270
(4S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164831408
10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 500199
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
N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine
CID 71596265

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[(1R,5R,9R,12R)-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,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (CID 161237893) is N-methyl-2-[[(1R,5R,9R,12R)-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,5R,9R,12R)-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,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is CNCCOC1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)C42OO3.
What is the InChIKey of N-methyl-2-[[(1R,5R,9R,12R)-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-WICWOFOQSA-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,5R,9R,12R)-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,5R,9R,12R)-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,5R,9R,12R)-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 161237893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).