1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide

C14H20Br2N4 — CID 13408443

IUPAC1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.[H]N=c1ccn(CCCCn2ccc(=N[H])cc2)cc1
InChIInChI=1S/C14H18N4.2BrH/c15-13-3-9-17(10-4-13)7-1-2-8-18-11-5-14(16)6-12-18;;/h3-6,9-12,15-16H,1-2,7-8H2;2*1H
InChIKeyLMBQNQNPXRULAQ-UHFFFAOYSA-N
MW404.15 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide

1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408443) has the molecular formula C14H20Br2N4 and a molecular weight of 404.15 g/mol. Its IUPAC name is 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound Name1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
PubChem CID13408443
Molecular FormulaC14H20Br2N4
Molecular Weight404.15 g/mol
Exact Mass402.01
IUPAC Name1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.[H]N=c1ccn(CCCCn2ccc(=N[H])cc2)cc1
InChIInChI=1S/C14H18N4.2BrH/c15-13-3-9-17(10-4-13)7-1-2-8-18-11-5-14(16)6-12-18;;/h3-6,9-12,15-16H,1-2,7-8H2;2*1H
InChIKeyLMBQNQNPXRULAQ-UHFFFAOYSA-N
XLogP2.88
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide (CID 13408443) is 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide is Br.Br.[H]N=c1ccn(CCCCn2ccc(=N[H])cc2)cc1.
What is the InChIKey of 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The InChIKey is LMBQNQNPXRULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.2BrH/c15-13-3-9-17(10-4-13)7-1-2-8-18-11-5-14(16)6-12-18;;/h3-6,9-12,15-16H,1-2,7-8H2;2*1H.
What are the key properties of 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide has a molecular weight of 404.15 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-imino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).