2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide

C24H56N4O6 — CID 143414316

IUPAC2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide
SMILESCC.CC.CC.CCCC(C(O)C(=O)NCC(=O)O)N(C)C.CCCC(NC)C(O)C(=O)NC
InChIInChI=1S/C10H20N2O4.C8H18N2O2.3C2H6/c1-4-5-7(12(2)3)9(15)10(16)11-6-8(13)14;1-4-5-6(9-2)7(11)8(12)10-3;3*1-2/h7,9,15H,4-6H2,1-3H3,(H,11,16)(H,13,14);6-7,9,11H,4-5H2,1-3H3,(H,10,12);3*1-2H3
InChIKeyAXCVNWBROIQVDS-UHFFFAOYSA-N
MW496.73 g/mol
LogP1.84
Rot. Bonds12

About 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide

2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide (PubChem CID 143414316) has the molecular formula C24H56N4O6 and a molecular weight of 496.73 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide
PubChem CID143414316
Molecular FormulaC24H56N4O6
Molecular Weight496.73 g/mol
Exact Mass496.42
IUPAC Name2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide
SMILESCC.CC.CC.CCCC(C(O)C(=O)NCC(=O)O)N(C)C.CCCC(NC)C(O)C(=O)NC
InChIInChI=1S/C10H20N2O4.C8H18N2O2.3C2H6/c1-4-5-7(12(2)3)9(15)10(16)11-6-8(13)14;1-4-5-6(9-2)7(11)8(12)10-3;3*1-2/h7,9,15H,4-6H2,1-3H3,(H,11,16)(H,13,14);6-7,9,11H,4-5H2,1-3H3,(H,10,12);3*1-2H3
InChIKeyAXCVNWBROIQVDS-UHFFFAOYSA-N
XLogP1.84
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 51.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide?
The IUPAC name of 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide (CID 143414316) is 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide.
What is the SMILES notation for 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide?
The canonical SMILES for 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide is CC.CC.CC.CCCC(C(O)C(=O)NCC(=O)O)N(C)C.CCCC(NC)C(O)C(=O)NC.
What is the InChIKey of 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide?
The InChIKey is AXCVNWBROIQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4.C8H18N2O2.3C2H6/c1-4-5-7(12(2)3)9(15)10(16)11-6-8(13)14;1-4-5-6(9-2)7(11)8(12)10-3;3*1-2/h7,9,15H,4-6H2,1-3H3,(H,11,16)(H,13,14);6-7,9,11H,4-5H2,1-3H3,(H,10,12);3*1-2H3.
What are the key properties of 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide?
2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide has a molecular weight of 496.73 g/mol, XLogP of 1.84, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide is sourced from PubChem (CID 143414316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).