1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide

C20H32Br2N4 — CID 67646025

IUPAC1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\ccc(C)cn1CCCCCCCCn1cc(C)cc/c1=N\[H]
InChIInChI=1S/C20H30N4.2BrH/c1-17-9-11-19(21)23(15-17)13-7-5-3-4-6-8-14-24-16-18(2)10-12-20(24)22;;/h9-12,15-16,21-22H,3-8,13-14H2,1-2H3;2*1H/b21-19+,22-20+;;
InChIKeyXTENUVWLIFJFFT-JXYRNBIZSA-N
MW488.31 g/mol
LogP5.06
Rot. Bonds9

About 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide

1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide (PubChem CID 67646025) has the molecular formula C20H32Br2N4 and a molecular weight of 488.31 g/mol. Its IUPAC name is 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide.

Molecular Properties

Compound Name1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide
PubChem CID67646025
Molecular FormulaC20H32Br2N4
Molecular Weight488.31 g/mol
Exact Mass486.10
IUPAC Name1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\ccc(C)cn1CCCCCCCCn1cc(C)cc/c1=N\[H]
InChIInChI=1S/C20H30N4.2BrH/c1-17-9-11-19(21)23(15-17)13-7-5-3-4-6-8-14-24-16-18(2)10-12-20(24)22;;/h9-12,15-16,21-22H,3-8,13-14H2,1-2H3;2*1H/b21-19+,22-20+;;
InChIKeyXTENUVWLIFJFFT-JXYRNBIZSA-N
XLogP5.06
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.31
LogP ≤ 55.06
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-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide?
The IUPAC name of 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide (CID 67646025) is 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide.
What is the SMILES notation for 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide?
The canonical SMILES for 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide is Br.Br.[H]/N=c1\ccc(C)cn1CCCCCCCCn1cc(C)cc/c1=N\[H].
What is the InChIKey of 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide?
The InChIKey is XTENUVWLIFJFFT-JXYRNBIZSA-N. The full InChI is InChI=1S/C20H30N4.2BrH/c1-17-9-11-19(21)23(15-17)13-7-5-3-4-6-8-14-24-16-18(2)10-12-20(24)22;;/h9-12,15-16,21-22H,3-8,13-14H2,1-2H3;2*1H/b21-19+,22-20+;;.
What are the key properties of 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide?
1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide has a molecular weight of 488.31 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-imino-5-methyl-1-pyridinyl)octyl]-5-methylpyridin-2-imine;dihydrobromide is sourced from PubChem (CID 67646025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).