1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide

C22H36Br2N4 — CID 13408453

IUPAC1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.[H]N=c1ccn(CCCCCCCCCCCCn2ccc(=N[H])cc2)cc1
InChIInChI=1S/C22H34N4.2BrH/c23-21-11-17-25(18-12-21)15-9-7-5-3-1-2-4-6-8-10-16-26-19-13-22(24)14-20-26;;/h11-14,17-20,23-24H,1-10,15-16H2;2*1H
InChIKeyQXKBSWAARYHOJE-UHFFFAOYSA-N
MW516.37 g/mol
LogP6.01
Rot. Bonds13

About 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide

1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408453) has the molecular formula C22H36Br2N4 and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound Name1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide
PubChem CID13408453
Molecular FormulaC22H36Br2N4
Molecular Weight516.37 g/mol
Exact Mass514.13
IUPAC Name1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.[H]N=c1ccn(CCCCCCCCCCCCn2ccc(=N[H])cc2)cc1
InChIInChI=1S/C22H34N4.2BrH/c23-21-11-17-25(18-12-21)15-9-7-5-3-1-2-4-6-8-10-16-26-19-13-22(24)14-20-26;;/h11-14,17-20,23-24H,1-10,15-16H2;2*1H
InChIKeyQXKBSWAARYHOJE-UHFFFAOYSA-N
XLogP6.01
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.37
LogP ≤ 56.01
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-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide (CID 13408453) is 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide is Br.Br.[H]N=c1ccn(CCCCCCCCCCCCn2ccc(=N[H])cc2)cc1.
What is the InChIKey of 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide?
The InChIKey is QXKBSWAARYHOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4.2BrH/c23-21-11-17-25(18-12-21)15-9-7-5-3-1-2-4-6-8-10-16-26-19-13-22(24)14-20-26;;/h11-14,17-20,23-24H,1-10,15-16H2;2*1H.
What are the key properties of 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide?
1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide has a molecular weight of 516.37 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(4-imino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).