N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide

C32H56Br2N4 — CID 13408467

IUPACN-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C32H54N4.2BrH/c1-3-5-7-15-23-33-31-19-27-35(28-20-31)25-17-13-11-9-10-12-14-18-26-36-29-21-32(22-30-36)34-24-16-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H
InChIKeyWRGYLYUISVGZHZ-UHFFFAOYSA-N
MW656.64 g/mol
LogP9.23
Rot. Bonds21

About N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide

N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408467) has the molecular formula C32H56Br2N4 and a molecular weight of 656.64 g/mol. Its IUPAC name is N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide
PubChem CID13408467
Molecular FormulaC32H56Br2N4
Molecular Weight656.64 g/mol
Exact Mass654.29
IUPAC NameN-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C32H54N4.2BrH/c1-3-5-7-15-23-33-31-19-27-35(28-20-31)25-17-13-11-9-10-12-14-18-26-36-29-21-32(22-30-36)34-24-16-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H
InChIKeyWRGYLYUISVGZHZ-UHFFFAOYSA-N
XLogP9.23
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 59.23
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-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide (CID 13408467) is N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1.
What is the InChIKey of N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide?
The InChIKey is WRGYLYUISVGZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4.2BrH/c1-3-5-7-15-23-33-31-19-27-35(28-20-31)25-17-13-11-9-10-12-14-18-26-36-29-21-32(22-30-36)34-24-16-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H.
What are the key properties of N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide?
N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide has a molecular weight of 656.64 g/mol, XLogP of 9.23, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).