N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide

C36H64Br2N4 — CID 13408523

IUPACN-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H62N4.2BrH/c1-3-5-7-9-11-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-12-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
InChIKeyXSWDVSVZJZJCAW-UHFFFAOYSA-N
MW712.74 g/mol
LogP10.79
Rot. Bonds25

About N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide

N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408523) has the molecular formula C36H64Br2N4 and a molecular weight of 712.74 g/mol. Its IUPAC name is N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
PubChem CID13408523
Molecular FormulaC36H64Br2N4
Molecular Weight712.74 g/mol
Exact Mass710.35
IUPAC NameN-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H62N4.2BrH/c1-3-5-7-9-11-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-12-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
InChIKeyXSWDVSVZJZJCAW-UHFFFAOYSA-N
XLogP10.79
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 510.79
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-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide (CID 13408523) is N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
The InChIKey is XSWDVSVZJZJCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4.2BrH/c1-3-5-7-9-11-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-12-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H.
What are the key properties of N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide has a molecular weight of 712.74 g/mol, XLogP of 10.79, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).