N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine

C14H30N2OS2 — CID 166800500

IUPACN-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine
SMILESCCN(C)C[C@H]1OCCN(C)[C@@H]1CCCCCSS
InChIInChI=1S/C14H30N2OS2/c1-4-15(2)12-14-13(16(3)9-10-17-14)8-6-5-7-11-19-18/h13-14,18H,4-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyDEXCQWFRQNREGD-ZIAGYGMSSA-N
MW306.54 g/mol
LogP2.78
Rot. Bonds9

About N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine

N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine (PubChem CID 166800500) has the molecular formula C14H30N2OS2 and a molecular weight of 306.54 g/mol. Its IUPAC name is N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine
PubChem CID166800500
Molecular FormulaC14H30N2OS2
Molecular Weight306.54 g/mol
Exact Mass306.18
IUPAC NameN-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine
SMILESCCN(C)C[C@H]1OCCN(C)[C@@H]1CCCCCSS
InChIInChI=1S/C14H30N2OS2/c1-4-15(2)12-14-13(16(3)9-10-17-14)8-6-5-7-11-19-18/h13-14,18H,4-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyDEXCQWFRQNREGD-ZIAGYGMSSA-N
XLogP2.78
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine?
The IUPAC name of N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine (CID 166800500) is N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine is CCN(C)C[C@H]1OCCN(C)[C@@H]1CCCCCSS.
What is the InChIKey of N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine?
The InChIKey is DEXCQWFRQNREGD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H30N2OS2/c1-4-15(2)12-14-13(16(3)9-10-17-14)8-6-5-7-11-19-18/h13-14,18H,4-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine?
N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine has a molecular weight of 306.54 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-3-[5-(disulfanyl)pentyl]-4-methylmorpholin-2-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 166800500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).