1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine

C22H48N2S2 — CID 134576722

IUPAC1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine
SMILESCC(C)(CCNCCSC(C)(C)C)CCC(C)(C)NCCSC(C)(C)C
InChIInChI=1S/C22H48N2S2/c1-19(2,3)25-17-15-23-14-13-21(7,8)11-12-22(9,10)24-16-18-26-20(4,5)6/h23-24H,11-18H2,1-10H3
InChIKeyOKFJEKORIHQWRK-UHFFFAOYSA-N
MW404.77 g/mol
LogP6.20
Rot. Bonds13

About 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine

1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine (PubChem CID 134576722) has the molecular formula C22H48N2S2 and a molecular weight of 404.77 g/mol. Its IUPAC name is 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine
PubChem CID134576722
Molecular FormulaC22H48N2S2
Molecular Weight404.77 g/mol
Exact Mass404.33
IUPAC Name1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine
SMILESCC(C)(CCNCCSC(C)(C)C)CCC(C)(C)NCCSC(C)(C)C
InChIInChI=1S/C22H48N2S2/c1-19(2,3)25-17-15-23-14-13-21(7,8)11-12-22(9,10)24-16-18-26-20(4,5)6/h23-24H,11-18H2,1-10H3
InChIKeyOKFJEKORIHQWRK-UHFFFAOYSA-N
XLogP6.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine (CID 134576722) is 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine is CC(C)(CCNCCSC(C)(C)C)CCC(C)(C)NCCSC(C)(C)C.
What is the InChIKey of 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine?
The InChIKey is OKFJEKORIHQWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2S2/c1-19(2,3)25-17-15-23-14-13-21(7,8)11-12-22(9,10)24-16-18-26-20(4,5)6/h23-24H,11-18H2,1-10H3.
What are the key properties of 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine?
1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine has a molecular weight of 404.77 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine is sourced from PubChem (CID 134576722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).