2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile

C31H27N7O3 — CID 139418975

IUPAC2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCCCCNc1ccc(Nc2nc(N)c(C#N)c(C)c2/N=N/c2cccc3c2C(=O)c2c(O)cccc2C3=O)cc1
InChIInChI=1S/C31H27N7O3/c1-3-4-15-34-18-11-13-19(14-12-18)35-31-27(17(2)22(16-32)30(33)36-31)38-37-23-9-5-7-20-25(23)29(41)26-21(28(20)40)8-6-10-24(26)39/h5-14,34,39H,3-4,15H2,1-2H3,(H3,33,35,36)/b38-37+
InChIKeyVHLVZWOKURXHMD-HEFFKOSUSA-N
MW545.60 g/mol
LogP6.70
Rot. Bonds8

About 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile

2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile (PubChem CID 139418975) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile
PubChem CID139418975
Molecular FormulaC31H27N7O3
Molecular Weight545.60 g/mol
Exact Mass545.22
IUPAC Name2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCCCCNc1ccc(Nc2nc(N)c(C#N)c(C)c2/N=N/c2cccc3c2C(=O)c2c(O)cccc2C3=O)cc1
InChIInChI=1S/C31H27N7O3/c1-3-4-15-34-18-11-13-19(14-12-18)35-31-27(17(2)22(16-32)30(33)36-31)38-37-23-9-5-7-20-25(23)29(41)26-21(28(20)40)8-6-10-24(26)39/h5-14,34,39H,3-4,15H2,1-2H3,(H3,33,35,36)/b38-37+
InChIKeyVHLVZWOKURXHMD-HEFFKOSUSA-N
XLogP6.70
TPSA165.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile (CID 139418975) is 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile is CCCCNc1ccc(Nc2nc(N)c(C#N)c(C)c2/N=N/c2cccc3c2C(=O)c2c(O)cccc2C3=O)cc1.
What is the InChIKey of 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
The InChIKey is VHLVZWOKURXHMD-HEFFKOSUSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-3-4-15-34-18-11-13-19(14-12-18)35-31-27(17(2)22(16-32)30(33)36-31)38-37-23-9-5-7-20-25(23)29(41)26-21(28(20)40)8-6-10-24(26)39/h5-14,34,39H,3-4,15H2,1-2H3,(H3,33,35,36)/b38-37+.
What are the key properties of 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 545.60 g/mol, XLogP of 6.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(butylamino)anilino]-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139418975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).