N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine

C24H52N2S — CID 130314480

IUPACN'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine
SMILESCSCCN(C)CC(C)(C)C(C)CCC(C)CCN(C)C(C)(C)CC(C)C
InChIInChI=1S/C24H52N2S/c1-20(2)18-24(7,8)26(10)15-14-21(3)12-13-22(4)23(5,6)19-25(9)16-17-27-11/h20-22H,12-19H2,1-11H3
InChIKeyLBAGQSFHAREZAK-UHFFFAOYSA-N
MW400.76 g/mol
LogP6.51
Rot. Bonds15

About N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine

N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine (PubChem CID 130314480) has the molecular formula C24H52N2S and a molecular weight of 400.76 g/mol. Its IUPAC name is N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine.

Molecular Properties

Compound NameN'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine
PubChem CID130314480
Molecular FormulaC24H52N2S
Molecular Weight400.76 g/mol
Exact Mass400.39
IUPAC NameN'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine
SMILESCSCCN(C)CC(C)(C)C(C)CCC(C)CCN(C)C(C)(C)CC(C)C
InChIInChI=1S/C24H52N2S/c1-20(2)18-24(7,8)26(10)15-14-21(3)12-13-22(4)23(5,6)19-25(9)16-17-27-11/h20-22H,12-19H2,1-11H3
InChIKeyLBAGQSFHAREZAK-UHFFFAOYSA-N
XLogP6.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.76
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine?
The IUPAC name of N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine (CID 130314480) is N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine.
What is the SMILES notation for N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine?
The canonical SMILES for N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine is CSCCN(C)CC(C)(C)C(C)CCC(C)CCN(C)C(C)(C)CC(C)C.
What is the InChIKey of N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine?
The InChIKey is LBAGQSFHAREZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N2S/c1-20(2)18-24(7,8)26(10)15-14-21(3)12-13-22(4)23(5,6)19-25(9)16-17-27-11/h20-22H,12-19H2,1-11H3.
What are the key properties of N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine?
N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine has a molecular weight of 400.76 g/mol, XLogP of 6.51, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dimethylpentan-2-yl)-N,N',2,2,3,6-hexamethyl-N-(2-methylsulfanylethyl)octane-1,8-diamine is sourced from PubChem (CID 130314480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).