1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride

C28H44Cl2N4 — CID 45484684

IUPAC1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride
SMILESCl.Cl.N/C(CCCCCCCCCCCC/C(N)=N\Cc1ccccc1)=N\Cc1ccccc1
InChIInChI=1S/C28H42N4.2ClH/c29-27(31-23-25-17-11-9-12-18-25)21-15-7-5-3-1-2-4-6-8-16-22-28(30)32-24-26-19-13-10-14-20-26;;/h9-14,17-20H,1-8,15-16,21-24H2,(H2,29,31)(H2,30,32);2*1H
InChIKeyJMQJAPJTCYXJDH-UHFFFAOYSA-N
MW507.59 g/mol
LogP7.63
Rot. Bonds17

About 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride

1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride (PubChem CID 45484684) has the molecular formula C28H44Cl2N4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride.

Molecular Properties

Compound Name1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride
PubChem CID45484684
Molecular FormulaC28H44Cl2N4
Molecular Weight507.59 g/mol
Exact Mass506.29
IUPAC Name1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride
SMILESCl.Cl.N/C(CCCCCCCCCCCC/C(N)=N\Cc1ccccc1)=N\Cc1ccccc1
InChIInChI=1S/C28H42N4.2ClH/c29-27(31-23-25-17-11-9-12-18-25)21-15-7-5-3-1-2-4-6-8-16-22-28(30)32-24-26-19-13-10-14-20-26;;/h9-14,17-20H,1-8,15-16,21-24H2,(H2,29,31)(H2,30,32);2*1H
InChIKeyJMQJAPJTCYXJDH-UHFFFAOYSA-N
XLogP7.63
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride?
The IUPAC name of 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride (CID 45484684) is 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride.
What is the SMILES notation for 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride?
The canonical SMILES for 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride is Cl.Cl.N/C(CCCCCCCCCCCC/C(N)=N\Cc1ccccc1)=N\Cc1ccccc1.
What is the InChIKey of 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride?
The InChIKey is JMQJAPJTCYXJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4.2ClH/c29-27(31-23-25-17-11-9-12-18-25)21-15-7-5-3-1-2-4-6-8-16-22-28(30)32-24-26-19-13-10-14-20-26;;/h9-14,17-20H,1-8,15-16,21-24H2,(H2,29,31)(H2,30,32);2*1H.
What are the key properties of 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride?
1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride has a molecular weight of 507.59 g/mol, XLogP of 7.63, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',14-N'-dibenzyltetradecanediimidamide;dihydrochloride is sourced from PubChem (CID 45484684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).