2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride

C27H46ClN5 — CID 44531248

IUPAC2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride
SMILESCl.N/C(=N\CCCCC1CCCCC1)c1cccc(/C(N)=N/CCCCC2CCCCC2)n1
InChIInChI=1S/C27H45N5.ClH/c28-26(30-20-9-7-16-22-12-3-1-4-13-22)24-18-11-19-25(32-24)27(29)31-21-10-8-17-23-14-5-2-6-15-23;/h11,18-19,22-23H,1-10,12-17,20-21H2,(H2,28,30)(H2,29,31);1H
InChIKeyPUMQPNQRLWFQSW-UHFFFAOYSA-N
MW476.15 g/mol
LogP6.42
Rot. Bonds12

About 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride

2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride (PubChem CID 44531248) has the molecular formula C27H46ClN5 and a molecular weight of 476.15 g/mol. Its IUPAC name is 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride.

Molecular Properties

Compound Name2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride
PubChem CID44531248
Molecular FormulaC27H46ClN5
Molecular Weight476.15 g/mol
Exact Mass475.34
IUPAC Name2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride
SMILESCl.N/C(=N\CCCCC1CCCCC1)c1cccc(/C(N)=N/CCCCC2CCCCC2)n1
InChIInChI=1S/C27H45N5.ClH/c28-26(30-20-9-7-16-22-12-3-1-4-13-22)24-18-11-19-25(32-24)27(29)31-21-10-8-17-23-14-5-2-6-15-23;/h11,18-19,22-23H,1-10,12-17,20-21H2,(H2,28,30)(H2,29,31);1H
InChIKeyPUMQPNQRLWFQSW-UHFFFAOYSA-N
XLogP6.42
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.15
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride?
The IUPAC name of 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride (CID 44531248) is 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride.
What is the SMILES notation for 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride?
The canonical SMILES for 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride is Cl.N/C(=N\CCCCC1CCCCC1)c1cccc(/C(N)=N/CCCCC2CCCCC2)n1.
What is the InChIKey of 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride?
The InChIKey is PUMQPNQRLWFQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5.ClH/c28-26(30-20-9-7-16-22-12-3-1-4-13-22)24-18-11-19-25(32-24)27(29)31-21-10-8-17-23-14-5-2-6-15-23;/h11,18-19,22-23H,1-10,12-17,20-21H2,(H2,28,30)(H2,29,31);1H.
What are the key properties of 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride?
2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride has a molecular weight of 476.15 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',6-N'-bis(4-cyclohexylbutyl)pyridine-2,6-dicarboximidamide;hydrochloride is sourced from PubChem (CID 44531248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).