2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate

C31H40N6O4 — CID 58814555

IUPAC2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)cc2)cc1
InChIInChI=1S/C31H40N6O4/c1-5-31(2,3)30(40)41-23-20-36(4)28-14-10-26(11-15-28)34-32-24-6-8-25(9-7-24)33-35-27-12-16-29(17-13-27)37(18-21-38)19-22-39/h6-17,38-39H,5,18-23H2,1-4H3/b34-32+,35-33+
InChIKeyNWCJINNMZVAFTA-XUXOKTBYSA-N
MW560.70 g/mol
LogP6.72
Rot. Bonds15

About 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate

2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate (PubChem CID 58814555) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
PubChem CID58814555
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)cc2)cc1
InChIInChI=1S/C31H40N6O4/c1-5-31(2,3)30(40)41-23-20-36(4)28-14-10-26(11-15-28)34-32-24-6-8-25(9-7-24)33-35-27-12-16-29(17-13-27)37(18-21-38)19-22-39/h6-17,38-39H,5,18-23H2,1-4H3/b34-32+,35-33+
InChIKeyNWCJINNMZVAFTA-XUXOKTBYSA-N
XLogP6.72
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
CID 142226495
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
CID 58251110
2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
CID 161275025
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
CID 161263916
1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 158943234
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate (CID 58814555) is 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
The InChIKey is NWCJINNMZVAFTA-XUXOKTBYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-5-31(2,3)30(40)41-23-20-36(4)28-14-10-26(11-15-28)34-32-24-6-8-25(9-7-24)33-35-27-12-16-29(17-13-27)37(18-21-38)19-22-39/h6-17,38-39H,5,18-23H2,1-4H3/b34-32+,35-33+.
What are the key properties of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate has a molecular weight of 560.70 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58814555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).