N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide

C29H50Br2N4 — CID 13408461

IUPACN-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C29H48N4.2BrH/c1-3-5-7-12-20-30-28-16-24-32(25-17-28)22-14-10-9-11-15-23-33-26-18-29(19-27-33)31-21-13-8-6-4-2;;/h16-19,24-27H,3-15,20-23H2,1-2H3;2*1H
InChIKeyJMAHXSFLEGDAEG-UHFFFAOYSA-N
MW614.56 g/mol
LogP8.06
Rot. Bonds18

About N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide

N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408461) has the molecular formula C29H50Br2N4 and a molecular weight of 614.56 g/mol. Its IUPAC name is N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide
PubChem CID13408461
Molecular FormulaC29H50Br2N4
Molecular Weight614.56 g/mol
Exact Mass612.24
IUPAC NameN-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C29H48N4.2BrH/c1-3-5-7-12-20-30-28-16-24-32(25-17-28)22-14-10-9-11-15-23-33-26-18-29(19-27-33)31-21-13-8-6-4-2;;/h16-19,24-27H,3-15,20-23H2,1-2H3;2*1H
InChIKeyJMAHXSFLEGDAEG-UHFFFAOYSA-N
XLogP8.06
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 58.06
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-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide (CID 13408461) is N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCC)cc2)cc1.
What is the InChIKey of N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide?
The InChIKey is JMAHXSFLEGDAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4.2BrH/c1-3-5-7-12-20-30-28-16-24-32(25-17-28)22-14-10-9-11-15-23-33-26-18-29(19-27-33)31-21-13-8-6-4-2;;/h16-19,24-27H,3-15,20-23H2,1-2H3;2*1H.
What are the key properties of N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide?
N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide has a molecular weight of 614.56 g/mol, XLogP of 8.06, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).