ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine

C23H52N2 — CID 145086421

IUPACethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine
SMILESCC.CCC(C)(C)CC(C)(C)CC(C)(C)NC(C)(C)CC(C)(C)CN
InChIInChI=1S/C21H46N2.C2H6/c1-12-17(2,3)13-18(4,5)14-20(8,9)23-21(10,11)15-19(6,7)16-22;1-2/h23H,12-16,22H2,1-11H3;1-2H3
InChIKeyYQFNKQAFYLUAFJ-UHFFFAOYSA-N
MW356.68 g/mol
LogP6.78
Rot. Bonds10

About ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine

ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine (PubChem CID 145086421) has the molecular formula C23H52N2 and a molecular weight of 356.68 g/mol. Its IUPAC name is ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine.

Molecular Properties

Compound Nameethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine
PubChem CID145086421
Molecular FormulaC23H52N2
Molecular Weight356.68 g/mol
Exact Mass356.41
IUPAC Nameethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine
SMILESCC.CCC(C)(C)CC(C)(C)CC(C)(C)NC(C)(C)CC(C)(C)CN
InChIInChI=1S/C21H46N2.C2H6/c1-12-17(2,3)13-18(4,5)14-20(8,9)23-21(10,11)15-19(6,7)16-22;1-2/h23H,12-16,22H2,1-11H3;1-2H3
InChIKeyYQFNKQAFYLUAFJ-UHFFFAOYSA-N
XLogP6.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine?
The IUPAC name of ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine (CID 145086421) is ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine.
What is the SMILES notation for ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine?
The canonical SMILES for ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine is CC.CCC(C)(C)CC(C)(C)CC(C)(C)NC(C)(C)CC(C)(C)CN.
What is the InChIKey of ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine?
The InChIKey is YQFNKQAFYLUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2.C2H6/c1-12-17(2,3)13-18(4,5)14-20(8,9)23-21(10,11)15-19(6,7)16-22;1-2/h23H,12-16,22H2,1-11H3;1-2H3.
What are the key properties of ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine?
ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine has a molecular weight of 356.68 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,4-trimethyl-4-N-(2,4,4,6,6-pentamethyloctan-2-yl)pentane-1,4-diamine is sourced from PubChem (CID 145086421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).