N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide

C31H54Br2N4 — CID 13408465

IUPACN-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C31H52N4.2BrH/c1-3-5-7-14-22-32-30-18-26-34(27-19-30)24-16-12-10-9-11-13-17-25-35-28-20-31(21-29-35)33-23-15-8-6-4-2;;/h18-21,26-29H,3-17,22-25H2,1-2H3;2*1H
InChIKeyMFFLAWWYOMMITL-UHFFFAOYSA-N
MW642.61 g/mol
LogP8.84
Rot. Bonds20

About N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide

N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408465) has the molecular formula C31H54Br2N4 and a molecular weight of 642.61 g/mol. Its IUPAC name is N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide
PubChem CID13408465
Molecular FormulaC31H54Br2N4
Molecular Weight642.61 g/mol
Exact Mass640.27
IUPAC NameN-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C31H52N4.2BrH/c1-3-5-7-14-22-32-30-18-26-34(27-19-30)24-16-12-10-9-11-13-17-25-35-28-20-31(21-29-35)33-23-15-8-6-4-2;;/h18-21,26-29H,3-17,22-25H2,1-2H3;2*1H
InChIKeyMFFLAWWYOMMITL-UHFFFAOYSA-N
XLogP8.84
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 58.84
H-Bond Donors ≤ 50
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 N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide (CID 13408465) is N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1.
What is the InChIKey of N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide?
The InChIKey is MFFLAWWYOMMITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4.2BrH/c1-3-5-7-14-22-32-30-18-26-34(27-19-30)24-16-12-10-9-11-13-17-25-35-28-20-31(21-29-35)33-23-15-8-6-4-2;;/h18-21,26-29H,3-17,22-25H2,1-2H3;2*1H.
What are the key properties of N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide?
N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide has a molecular weight of 642.61 g/mol, XLogP of 8.84, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).