5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane

C26H54N4O2 — CID 171085101

IUPAC5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane
SMILESCC.CC.CNC(C)(C)CC(C)(C)n1cc(C(C)(C)CCOC(C)(C)CCC(C)=O)nn1
InChIInChI=1S/C22H42N4O2.2C2H6/c1-17(27)11-12-22(8,9)28-14-13-19(2,3)18-15-26(25-24-18)21(6,7)16-20(4,5)23-10;2*1-2/h15,23H,11-14,16H2,1-10H3;2*1-2H3
InChIKeyRMFNSSZZBXFYKR-UHFFFAOYSA-N
MW454.74 g/mol
LogP6.29
Rot. Bonds12

About 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane

5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane (PubChem CID 171085101) has the molecular formula C26H54N4O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane.

Molecular Properties

Compound Name5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane
PubChem CID171085101
Molecular FormulaC26H54N4O2
Molecular Weight454.74 g/mol
Exact Mass454.42
IUPAC Name5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane
SMILESCC.CC.CNC(C)(C)CC(C)(C)n1cc(C(C)(C)CCOC(C)(C)CCC(C)=O)nn1
InChIInChI=1S/C22H42N4O2.2C2H6/c1-17(27)11-12-22(8,9)28-14-13-19(2,3)18-15-26(25-24-18)21(6,7)16-20(4,5)23-10;2*1-2/h15,23H,11-14,16H2,1-10H3;2*1-2H3
InChIKeyRMFNSSZZBXFYKR-UHFFFAOYSA-N
XLogP6.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane?
The IUPAC name of 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane (CID 171085101) is 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane.
What is the SMILES notation for 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane?
The canonical SMILES for 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane is CC.CC.CNC(C)(C)CC(C)(C)n1cc(C(C)(C)CCOC(C)(C)CCC(C)=O)nn1.
What is the InChIKey of 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane?
The InChIKey is RMFNSSZZBXFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2.2C2H6/c1-17(27)11-12-22(8,9)28-14-13-19(2,3)18-15-26(25-24-18)21(6,7)16-20(4,5)23-10;2*1-2/h15,23H,11-14,16H2,1-10H3;2*1-2H3.
What are the key properties of 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane?
5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane has a molecular weight of 454.74 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane is sourced from PubChem (CID 171085101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).