5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile

C35H49N5 — CID 66792485

IUPAC5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
SMILESCCCCCCCCc1ccc(Nc2nc(Nc3ccc(CCCCCCCC)cc3)c(C#N)c(C)c2N)cc1
InChIInChI=1S/C35H49N5/c1-4-6-8-10-12-14-16-28-18-22-30(23-19-28)38-34-32(26-36)27(3)33(37)35(40-34)39-31-24-20-29(21-25-31)17-15-13-11-9-7-5-2/h18-25H,4-17,37H2,1-3H3,(H2,38,39,40)
InChIKeyMHGGIRBMGAKVOX-UHFFFAOYSA-N
MW539.81 g/mol
LogP10.14
Rot. Bonds18

About 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile

5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile (PubChem CID 66792485) has the molecular formula C35H49N5 and a molecular weight of 539.81 g/mol. Its IUPAC name is 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
PubChem CID66792485
Molecular FormulaC35H49N5
Molecular Weight539.81 g/mol
Exact Mass539.40
IUPAC Name5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
SMILESCCCCCCCCc1ccc(Nc2nc(Nc3ccc(CCCCCCCC)cc3)c(C#N)c(C)c2N)cc1
InChIInChI=1S/C35H49N5/c1-4-6-8-10-12-14-16-28-18-22-30(23-19-28)38-34-32(26-36)27(3)33(37)35(40-34)39-31-24-20-29(21-25-31)17-15-13-11-9-7-5-2/h18-25H,4-17,37H2,1-3H3,(H2,38,39,40)
InChIKeyMHGGIRBMGAKVOX-UHFFFAOYSA-N
XLogP10.14
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 510.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
The IUPAC name of 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile (CID 66792485) is 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
The canonical SMILES for 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile is CCCCCCCCc1ccc(Nc2nc(Nc3ccc(CCCCCCCC)cc3)c(C#N)c(C)c2N)cc1.
What is the InChIKey of 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
The InChIKey is MHGGIRBMGAKVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5/c1-4-6-8-10-12-14-16-28-18-22-30(23-19-28)38-34-32(26-36)27(3)33(37)35(40-34)39-31-24-20-29(21-25-31)17-15-13-11-9-7-5-2/h18-25H,4-17,37H2,1-3H3,(H2,38,39,40).
What are the key properties of 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile has a molecular weight of 539.81 g/mol, XLogP of 10.14, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 66792485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).