N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide

C30H52Br2N4 — CID 13408463

IUPACN-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C30H50N4.2BrH/c1-3-5-7-13-21-31-29-17-25-33(26-18-29)23-15-11-9-10-12-16-24-34-27-19-30(20-28-34)32-22-14-8-6-4-2;;/h17-20,25-28H,3-16,21-24H2,1-2H3;2*1H
InChIKeyJOGFBVYVGSIGGG-UHFFFAOYSA-N
MW628.58 g/mol
LogP8.45
Rot. Bonds19

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

N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408463) has the molecular formula C30H52Br2N4 and a molecular weight of 628.58 g/mol. Its IUPAC name is N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
PubChem CID13408463
Molecular FormulaC30H52Br2N4
Molecular Weight628.58 g/mol
Exact Mass626.26
IUPAC NameN-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C30H50N4.2BrH/c1-3-5-7-13-21-31-29-17-25-33(26-18-29)23-15-11-9-10-12-16-24-34-27-19-30(20-28-34)32-22-14-8-6-4-2;;/h17-20,25-28H,3-16,21-24H2,1-2H3;2*1H
InChIKeyJOGFBVYVGSIGGG-UHFFFAOYSA-N
XLogP8.45
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 58.45
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-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide (CID 13408463) is N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCC)cc2)cc1.
What is the InChIKey of N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
The InChIKey is JOGFBVYVGSIGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4.2BrH/c1-3-5-7-13-21-31-29-17-25-33(26-18-29)23-15-11-9-10-12-16-24-34-27-19-30(20-28-34)32-22-14-8-6-4-2;;/h17-20,25-28H,3-16,21-24H2,1-2H3;2*1H.
What are the key properties of N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide?
N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide has a molecular weight of 628.58 g/mol, XLogP of 8.45, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).