6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione

C40H64N2O4 — CID 174760671

IUPAC6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCCCCC(C(=O)C(CC(C)(C)C)c1cc(C(C)(C)C)ccc1O)C(N)(N)C(=O)C(CC(C)(C)C)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C40H64N2O4/c1-14-15-16-31(34(45)29(23-36(2,3)4)27-21-25(38(8,9)10)17-19-32(27)43)40(41,42)35(46)30(24-37(5,6)7)28-22-26(39(11,12)13)18-20-33(28)44/h17-22,29-31,43-44H,14-16,23-24,41-42H2,1-13H3
InChIKeyHSFSHOHHTVRJHS-UHFFFAOYSA-N
MW636.96 g/mol
LogP8.99
Rot. Bonds12

About 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione

6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione (PubChem CID 174760671) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione.

Molecular Properties

Compound Name6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione
PubChem CID174760671
Molecular FormulaC40H64N2O4
Molecular Weight636.96 g/mol
Exact Mass636.49
IUPAC Name6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCCCCC(C(=O)C(CC(C)(C)C)c1cc(C(C)(C)C)ccc1O)C(N)(N)C(=O)C(CC(C)(C)C)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C40H64N2O4/c1-14-15-16-31(34(45)29(23-36(2,3)4)27-21-25(38(8,9)10)17-19-32(27)43)40(41,42)35(46)30(24-37(5,6)7)28-22-26(39(11,12)13)18-20-33(28)44/h17-22,29-31,43-44H,14-16,23-24,41-42H2,1-13H3
InChIKeyHSFSHOHHTVRJHS-UHFFFAOYSA-N
XLogP8.99
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The IUPAC name of 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione (CID 174760671) is 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione.
What is the SMILES notation for 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The canonical SMILES for 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione is CCCCC(C(=O)C(CC(C)(C)C)c1cc(C(C)(C)C)ccc1O)C(N)(N)C(=O)C(CC(C)(C)C)c1cc(C(C)(C)C)ccc1O.
What is the InChIKey of 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The InChIKey is HSFSHOHHTVRJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-14-15-16-31(34(45)29(23-36(2,3)4)27-21-25(38(8,9)10)17-19-32(27)43)40(41,42)35(46)30(24-37(5,6)7)28-22-26(39(11,12)13)18-20-33(28)44/h17-22,29-31,43-44H,14-16,23-24,41-42H2,1-13H3.
What are the key properties of 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione?
6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione has a molecular weight of 636.96 g/mol, XLogP of 8.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diamino-7-butyl-4,9-bis(5-tert-butyl-2-hydroxyphenyl)-2,2,11,11-tetramethyldodecane-5,8-dione is sourced from PubChem (CID 174760671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).