N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide

C30H52Br2N4 — CID 13408491

IUPACN-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C30H50N4.2BrH/c1-5-9-13-27(7-3)25-31-29-15-21-33(22-16-29)19-11-12-20-34-23-17-30(18-24-34)32-26-28(8-4)14-10-6-2;;/h15-18,21-24,27-28H,5-14,19-20,25-26H2,1-4H3;2*1H
InChIKeyPRDOVQIWKBTLDX-UHFFFAOYSA-N
MW628.58 g/mol
LogP8.16
Rot. Bonds17

About N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide

N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408491) has the molecular formula C30H52Br2N4 and a molecular weight of 628.58 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide
PubChem CID13408491
Molecular FormulaC30H52Br2N4
Molecular Weight628.58 g/mol
Exact Mass626.26
IUPAC NameN-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C30H50N4.2BrH/c1-5-9-13-27(7-3)25-31-29-15-21-33(22-16-29)19-11-12-20-34-23-17-30(18-24-34)32-26-28(8-4)14-10-6-2;;/h15-18,21-24,27-28H,5-14,19-20,25-26H2,1-4H3;2*1H
InChIKeyPRDOVQIWKBTLDX-UHFFFAOYSA-N
XLogP8.16
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide (CID 13408491) is N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCC(CC)CN=c1ccn(CCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide?
The InChIKey is PRDOVQIWKBTLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4.2BrH/c1-5-9-13-27(7-3)25-31-29-15-21-33(22-16-29)19-11-12-20-34-23-17-30(18-24-34)32-26-28(8-4)14-10-6-2;;/h15-18,21-24,27-28H,5-14,19-20,25-26H2,1-4H3;2*1H.
What are the key properties of N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide?
N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide has a molecular weight of 628.58 g/mol, XLogP of 8.16, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).