2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol

C42H60N6O2 — CID 142154118

IUPAC2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol
SMILESC=CC/C(C/C=C\C)=N\N(N)c1cc(C(C)(C)CC(C)(C)C)cc(Cc2cc(C(C)(C)CC)cc(-n3nccc(C)ccc(C)n3)c2O)c1O
InChIInChI=1S/C42H60N6O2/c1-13-16-18-35(17-14-2)46-47(43)36-26-34(42(11,12)28-40(6,7)8)25-31(38(36)49)23-32-24-33(41(9,10)15-3)27-37(39(32)50)48-44-22-21-29(4)19-20-30(5)45-48/h13-14,16,19-22,24-27,49-50H,2,15,17-18,23,28,43H2,1,3-12H3/b16-13-,20-19-,29-21-,44-22-,45-30-,46-35+
InChIKeyVPJXXJHNJVAZEK-IVCFKDBESA-N
MW680.98 g/mol
LogP9.99
Rot. Bonds13

About 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol

2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol (PubChem CID 142154118) has the molecular formula C42H60N6O2 and a molecular weight of 680.98 g/mol. Its IUPAC name is 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol
PubChem CID142154118
Molecular FormulaC42H60N6O2
Molecular Weight680.98 g/mol
Exact Mass680.48
IUPAC Name2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol
SMILESC=CC/C(C/C=C\C)=N\N(N)c1cc(C(C)(C)CC(C)(C)C)cc(Cc2cc(C(C)(C)CC)cc(-n3nccc(C)ccc(C)n3)c2O)c1O
InChIInChI=1S/C42H60N6O2/c1-13-16-18-35(17-14-2)46-47(43)36-26-34(42(11,12)28-40(6,7)8)25-31(38(36)49)23-32-24-33(41(9,10)15-3)27-37(39(32)50)48-44-22-21-29(4)19-20-30(5)45-48/h13-14,16,19-22,24-27,49-50H,2,15,17-18,23,28,43H2,1,3-12H3/b16-13-,20-19-,29-21-,44-22-,45-30-,46-35+
InChIKeyVPJXXJHNJVAZEK-IVCFKDBESA-N
XLogP9.99
TPSA112.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol?
The IUPAC name of 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol (CID 142154118) is 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol is C=CC/C(C/C=C\C)=N\N(N)c1cc(C(C)(C)CC(C)(C)C)cc(Cc2cc(C(C)(C)CC)cc(-n3nccc(C)ccc(C)n3)c2O)c1O.
What is the InChIKey of 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol?
The InChIKey is VPJXXJHNJVAZEK-IVCFKDBESA-N. The full InChI is InChI=1S/C42H60N6O2/c1-13-16-18-35(17-14-2)46-47(43)36-26-34(42(11,12)28-40(6,7)8)25-31(38(36)49)23-32-24-33(41(9,10)15-3)27-37(39(32)50)48-44-22-21-29(4)19-20-30(5)45-48/h13-14,16,19-22,24-27,49-50H,2,15,17-18,23,28,43H2,1,3-12H3/b16-13-,20-19-,29-21-,44-22-,45-30-,46-35+.
What are the key properties of 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol?
2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol has a molecular weight of 680.98 g/mol, XLogP of 9.99, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[amino-[(E)-[(6Z)-octa-1,6-dien-4-ylidene]amino]amino]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-(4,7-dimethyltriazonin-2-yl)-4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 142154118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).