1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide

C24H40Br2N4 — CID 67645625

IUPAC1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\c(C)cccn1CCCCCCCCCCCCn1cccc(C)/c1=N\[H]
InChIInChI=1S/C24H38N4.2BrH/c1-21-15-13-19-27(23(21)25)17-11-9-7-5-3-4-6-8-10-12-18-28-20-14-16-22(2)24(28)26;;/h13-16,19-20,25-26H,3-12,17-18H2,1-2H3;2*1H/b25-23+,26-24+;;
InChIKeyKEUMXHQSVBBBQX-SPBSJSFYSA-N
MW544.42 g/mol
LogP6.62
Rot. Bonds13

About 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide

1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide (PubChem CID 67645625) has the molecular formula C24H40Br2N4 and a molecular weight of 544.42 g/mol. Its IUPAC name is 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide.

Molecular Properties

Compound Name1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide
PubChem CID67645625
Molecular FormulaC24H40Br2N4
Molecular Weight544.42 g/mol
Exact Mass542.16
IUPAC Name1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\c(C)cccn1CCCCCCCCCCCCn1cccc(C)/c1=N\[H]
InChIInChI=1S/C24H38N4.2BrH/c1-21-15-13-19-27(23(21)25)17-11-9-7-5-3-4-6-8-10-12-18-28-20-14-16-22(2)24(28)26;;/h13-16,19-20,25-26H,3-12,17-18H2,1-2H3;2*1H/b25-23+,26-24+;;
InChIKeyKEUMXHQSVBBBQX-SPBSJSFYSA-N
XLogP6.62
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 56.62
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-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide?
The IUPAC name of 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide (CID 67645625) is 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide.
What is the SMILES notation for 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide?
The canonical SMILES for 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide is Br.Br.[H]/N=c1\c(C)cccn1CCCCCCCCCCCCn1cccc(C)/c1=N\[H].
What is the InChIKey of 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide?
The InChIKey is KEUMXHQSVBBBQX-SPBSJSFYSA-N. The full InChI is InChI=1S/C24H38N4.2BrH/c1-21-15-13-19-27(23(21)25)17-11-9-7-5-3-4-6-8-10-12-18-28-20-14-16-22(2)24(28)26;;/h13-16,19-20,25-26H,3-12,17-18H2,1-2H3;2*1H/b25-23+,26-24+;;.
What are the key properties of 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide?
1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide has a molecular weight of 544.42 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-imino-3-methyl-1-pyridinyl)dodecyl]-3-methylpyridin-2-imine;dihydrobromide is sourced from PubChem (CID 67645625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).