5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide

C22H34Br2Cl2N4 — CID 67646074

IUPAC5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\ccc(Cl)cn1CCCCCCCCCCCCn1cc(Cl)cc/c1=N\[H]
InChIInChI=1S/C22H32Cl2N4.2BrH/c23-19-11-13-21(25)27(17-19)15-9-7-5-3-1-2-4-6-8-10-16-28-18-20(24)12-14-22(28)26;;/h11-14,17-18,25-26H,1-10,15-16H2;2*1H/b25-21+,26-22+;;
InChIKeyLAZRTEZBFXIQMG-MBGAYYRBSA-N
MW585.26 g/mol
LogP7.31
Rot. Bonds13

About 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide

5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide (PubChem CID 67646074) has the molecular formula C22H34Br2Cl2N4 and a molecular weight of 585.26 g/mol. Its IUPAC name is 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide.

Molecular Properties

Compound Name5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide
PubChem CID67646074
Molecular FormulaC22H34Br2Cl2N4
Molecular Weight585.26 g/mol
Exact Mass582.05
IUPAC Name5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\ccc(Cl)cn1CCCCCCCCCCCCn1cc(Cl)cc/c1=N\[H]
InChIInChI=1S/C22H32Cl2N4.2BrH/c23-19-11-13-21(25)27(17-19)15-9-7-5-3-1-2-4-6-8-10-16-28-18-20(24)12-14-22(28)26;;/h11-14,17-18,25-26H,1-10,15-16H2;2*1H/b25-21+,26-22+;;
InChIKeyLAZRTEZBFXIQMG-MBGAYYRBSA-N
XLogP7.31
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.26
LogP ≤ 57.31
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 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide?
The IUPAC name of 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide (CID 67646074) is 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide.
What is the SMILES notation for 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide?
The canonical SMILES for 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide is Br.Br.[H]/N=c1\ccc(Cl)cn1CCCCCCCCCCCCn1cc(Cl)cc/c1=N\[H].
What is the InChIKey of 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide?
The InChIKey is LAZRTEZBFXIQMG-MBGAYYRBSA-N. The full InChI is InChI=1S/C22H32Cl2N4.2BrH/c23-19-11-13-21(25)27(17-19)15-9-7-5-3-1-2-4-6-8-10-16-28-18-20(24)12-14-22(28)26;;/h11-14,17-18,25-26H,1-10,15-16H2;2*1H/b25-21+,26-22+;;.
What are the key properties of 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide?
5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide has a molecular weight of 585.26 g/mol, XLogP of 7.31, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[12-(5-chloro-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine;dihydrobromide is sourced from PubChem (CID 67646074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).