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

C26H44Br2N4 — CID 13408455

IUPACN-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C26H42N4.2BrH/c1-3-5-7-9-17-27-25-13-21-29(22-14-25)19-11-12-20-30-23-15-26(16-24-30)28-18-10-8-6-4-2;;/h13-16,21-24H,3-12,17-20H2,1-2H3;2*1H
InChIKeyMVRNGHUHSOHQQC-UHFFFAOYSA-N
MW572.47 g/mol
LogP6.89
Rot. Bonds15

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

N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408455) has the molecular formula C26H44Br2N4 and a molecular weight of 572.47 g/mol. Its IUPAC name is N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
PubChem CID13408455
Molecular FormulaC26H44Br2N4
Molecular Weight572.47 g/mol
Exact Mass570.19
IUPAC NameN-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCC)cc2)cc1
InChIInChI=1S/C26H42N4.2BrH/c1-3-5-7-9-17-27-25-13-21-29(22-14-25)19-11-12-20-30-23-15-26(16-24-30)28-18-10-8-6-4-2;;/h13-16,21-24H,3-12,17-20H2,1-2H3;2*1H
InChIKeyMVRNGHUHSOHQQC-UHFFFAOYSA-N
XLogP6.89
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 56.89
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-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide (CID 13408455) is N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCC)cc2)cc1.
What is the InChIKey of N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
The InChIKey is MVRNGHUHSOHQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4.2BrH/c1-3-5-7-9-17-27-25-13-21-29(22-14-25)19-11-12-20-30-23-15-26(16-24-30)28-18-10-8-6-4-2;;/h13-16,21-24H,3-12,17-20H2,1-2H3;2*1H.
What are the key properties of N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide?
N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide has a molecular weight of 572.47 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).