4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide

C30H52Br2N4 — CID 67644864

IUPAC4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\cc(CC)ccn1CCCCCCCCCCCCCCCCn1ccc(CC)c/c1=N\[H]
InChIInChI=1S/C30H50N4.2BrH/c1-3-27-19-23-33(29(31)25-27)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-34-24-20-28(4-2)26-30(34)32;;/h19-20,23-26,31-32H,3-18,21-22H2,1-2H3;2*1H/b31-29+,32-30+;;
InChIKeyGNETUGQZNGXQEO-FBYWTXOISA-N
MW628.58 g/mol
LogP8.69
Rot. Bonds19

About 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide

4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide (PubChem CID 67644864) has the molecular formula C30H52Br2N4 and a molecular weight of 628.58 g/mol. Its IUPAC name is 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide.

Molecular Properties

Compound Name4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide
PubChem CID67644864
Molecular FormulaC30H52Br2N4
Molecular Weight628.58 g/mol
Exact Mass626.26
IUPAC Name4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\cc(CC)ccn1CCCCCCCCCCCCCCCCn1ccc(CC)c/c1=N\[H]
InChIInChI=1S/C30H50N4.2BrH/c1-3-27-19-23-33(29(31)25-27)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-34-24-20-28(4-2)26-30(34)32;;/h19-20,23-26,31-32H,3-18,21-22H2,1-2H3;2*1H/b31-29+,32-30+;;
InChIKeyGNETUGQZNGXQEO-FBYWTXOISA-N
XLogP8.69
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 58.69
H-Bond Donors ≤ 52
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 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide?
The IUPAC name of 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide (CID 67644864) is 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide.
What is the SMILES notation for 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide?
The canonical SMILES for 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide is Br.Br.[H]/N=c1\cc(CC)ccn1CCCCCCCCCCCCCCCCn1ccc(CC)c/c1=N\[H].
What is the InChIKey of 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide?
The InChIKey is GNETUGQZNGXQEO-FBYWTXOISA-N. The full InChI is InChI=1S/C30H50N4.2BrH/c1-3-27-19-23-33(29(31)25-27)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-34-24-20-28(4-2)26-30(34)32;;/h19-20,23-26,31-32H,3-18,21-22H2,1-2H3;2*1H/b31-29+,32-30+;;.
What are the key properties of 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide?
4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide has a molecular weight of 628.58 g/mol, XLogP of 8.69, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[16-(4-ethyl-2-imino-1-pyridinyl)hexadecyl]pyridin-2-imine;dihydrobromide is sourced from PubChem (CID 67644864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).