N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide

C38H68Br2N4 — CID 13408505

IUPACN-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C38H66N4.2BrH/c1-5-9-21-35(7-3)33-39-37-23-29-41(30-24-37)27-19-17-15-13-11-12-14-16-18-20-28-42-31-25-38(26-32-42)40-34-36(8-4)22-10-6-2;;/h23-26,29-32,35-36H,5-22,27-28,33-34H2,1-4H3;2*1H
InChIKeyVBGWTAGNJZKBOV-UHFFFAOYSA-N
MW740.80 g/mol
LogP11.28
Rot. Bonds25

About N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide

N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408505) has the molecular formula C38H68Br2N4 and a molecular weight of 740.80 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide
PubChem CID13408505
Molecular FormulaC38H68Br2N4
Molecular Weight740.80 g/mol
Exact Mass738.38
IUPAC NameN-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C38H66N4.2BrH/c1-5-9-21-35(7-3)33-39-37-23-29-41(30-24-37)27-19-17-15-13-11-12-14-16-18-20-28-42-31-25-38(26-32-42)40-34-36(8-4)22-10-6-2;;/h23-26,29-32,35-36H,5-22,27-28,33-34H2,1-4H3;2*1H
InChIKeyVBGWTAGNJZKBOV-UHFFFAOYSA-N
XLogP11.28
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.80
LogP ≤ 511.28
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-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide (CID 13408505) is N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide?
The InChIKey is VBGWTAGNJZKBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4.2BrH/c1-5-9-21-35(7-3)33-39-37-23-29-41(30-24-37)27-19-17-15-13-11-12-14-16-18-20-28-42-31-25-38(26-32-42)40-34-36(8-4)22-10-6-2;;/h23-26,29-32,35-36H,5-22,27-28,33-34H2,1-4H3;2*1H.
What are the key properties of N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide?
N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide has a molecular weight of 740.80 g/mol, XLogP of 11.28, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).