N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide

C21H39BrN2 — CID 14198658

IUPACN,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide
SMILESBr.CCCCC(CC)CN=c1ccn(CC(CC)CCCC)cc1
InChIInChI=1S/C21H38N2.BrH/c1-5-9-11-19(7-3)17-22-21-13-15-23(16-14-21)18-20(8-4)12-10-6-2;/h13-16,19-20H,5-12,17-18H2,1-4H3;1H
InChIKeyKSSOBEJPXVGRLP-UHFFFAOYSA-N
MW399.46 g/mol
LogP6.40
Rot. Bonds12

About N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide

N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide (PubChem CID 14198658) has the molecular formula C21H39BrN2 and a molecular weight of 399.46 g/mol. Its IUPAC name is N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide.

Molecular Properties

Compound NameN,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide
PubChem CID14198658
Molecular FormulaC21H39BrN2
Molecular Weight399.46 g/mol
Exact Mass398.23
IUPAC NameN,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide
SMILESBr.CCCCC(CC)CN=c1ccn(CC(CC)CCCC)cc1
InChIInChI=1S/C21H38N2.BrH/c1-5-9-11-19(7-3)17-22-21-13-15-23(16-14-21)18-20(8-4)12-10-6-2;/h13-16,19-20H,5-12,17-18H2,1-4H3;1H
InChIKeyKSSOBEJPXVGRLP-UHFFFAOYSA-N
XLogP6.40
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide?
The IUPAC name of N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide (CID 14198658) is N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide.
What is the SMILES notation for N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide?
The canonical SMILES for N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide is Br.CCCCC(CC)CN=c1ccn(CC(CC)CCCC)cc1.
What is the InChIKey of N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide?
The InChIKey is KSSOBEJPXVGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2.BrH/c1-5-9-11-19(7-3)17-22-21-13-15-23(16-14-21)18-20(8-4)12-10-6-2;/h13-16,19-20H,5-12,17-18H2,1-4H3;1H.
What are the key properties of N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide?
N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide has a molecular weight of 399.46 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(2-ethylhexyl)pyridin-4-imine;hydrobromide is sourced from PubChem (CID 14198658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).