4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine

C16H33N3O+2 — CID 140917663

IUPAC4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine
SMILESCC1CC(NCC[NH+]2CCOCC2)[NH2+]C2CCCCC12
InChIInChI=1S/C16H31N3O/c1-13-12-16(18-15-5-3-2-4-14(13)15)17-6-7-19-8-10-20-11-9-19/h13-18H,2-12H2,1H3/p+2
InChIKeyPLUIHMWMDMEEGM-UHFFFAOYSA-P
MW283.46 g/mol
LogP-1.02
Rot. Bonds4

About 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine

4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine (PubChem CID 140917663) has the molecular formula C16H33N3O+2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine.

Molecular Properties

Compound Name4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine
PubChem CID140917663
Molecular FormulaC16H33N3O+2
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine
SMILESCC1CC(NCC[NH+]2CCOCC2)[NH2+]C2CCCCC12
InChIInChI=1S/C16H31N3O/c1-13-12-16(18-15-5-3-2-4-14(13)15)17-6-7-19-8-10-20-11-9-19/h13-18H,2-12H2,1H3/p+2
InChIKeyPLUIHMWMDMEEGM-UHFFFAOYSA-P
XLogP-1.02
TPSA42.31 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine?
The IUPAC name of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine (CID 140917663) is 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine.
What is the SMILES notation for 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine?
The canonical SMILES for 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine is CC1CC(NCC[NH+]2CCOCC2)[NH2+]C2CCCCC12.
What is the InChIKey of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine?
The InChIKey is PLUIHMWMDMEEGM-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H31N3O/c1-13-12-16(18-15-5-3-2-4-14(13)15)17-6-7-19-8-10-20-11-9-19/h13-18H,2-12H2,1H3/p+2.
What are the key properties of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine?
4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine has a molecular weight of 283.46 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-2-amine is sourced from PubChem (CID 140917663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).