1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol

C34H40N8O2 — CID 57096938

IUPAC1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol
SMILESCCCC(O)Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(NC(O)CCC)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C34H40N8O2/c1-5-7-33(43)35-29-17-19-31(23(3)21-29)41-39-27-13-9-25(10-14-27)37-38-26-11-15-28(16-12-26)40-42-32-20-18-30(22-24(32)4)36-34(44)8-6-2/h9-22,33-36,43-44H,5-8H2,1-4H3/b38-37+,41-39+,42-40+
InChIKeyLPEBOLPFRCEZNU-BVKFYPCPSA-N
MW592.75 g/mol
LogP10.61
Rot. Bonds14

About 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol

1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol (PubChem CID 57096938) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol.

Molecular Properties

Compound Name1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol
PubChem CID57096938
Molecular FormulaC34H40N8O2
Molecular Weight592.75 g/mol
Exact Mass592.33
IUPAC Name1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol
SMILESCCCC(O)Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(NC(O)CCC)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C34H40N8O2/c1-5-7-33(43)35-29-17-19-31(23(3)21-29)41-39-27-13-9-25(10-14-27)37-38-26-11-15-28(16-12-26)40-42-32-20-18-30(22-24(32)4)36-34(44)8-6-2/h9-22,33-36,43-44H,5-8H2,1-4H3/b38-37+,41-39+,42-40+
InChIKeyLPEBOLPFRCEZNU-BVKFYPCPSA-N
XLogP10.61
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 510.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol?
The IUPAC name of 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol (CID 57096938) is 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol.
What is the SMILES notation for 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol?
The canonical SMILES for 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol is CCCC(O)Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(NC(O)CCC)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol?
The InChIKey is LPEBOLPFRCEZNU-BVKFYPCPSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-5-7-33(43)35-29-17-19-31(23(3)21-29)41-39-27-13-9-25(10-14-27)37-38-26-11-15-28(16-12-26)40-42-32-20-18-30(22-24(32)4)36-34(44)8-6-2/h9-22,33-36,43-44H,5-8H2,1-4H3/b38-37+,41-39+,42-40+.
What are the key properties of 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol?
1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol has a molecular weight of 592.75 g/mol, XLogP of 10.61, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[4-[[4-(1-hydroxybutylamino)-2-methylphenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-methylanilino]butan-1-ol is sourced from PubChem (CID 57096938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).