3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine

C26H42N4 — CID 18940798

IUPAC3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine
SMILES[H]/N=c1\c(CC)cccn1CCCCCCCCCCCCn1cccc(CC)/c1=N\[H]
InChIInChI=1S/C26H42N4/c1-3-23-17-15-21-29(25(23)27)19-13-11-9-7-5-6-8-10-12-14-20-30-22-16-18-24(4-2)26(30)28/h15-18,21-22,27-28H,3-14,19-20H2,1-2H3/b27-25+,28-26+
InChIKeyWHSFMYAVKSMXOJ-NBHCHVEOSA-N
MW410.65 g/mol
LogP5.97
Rot. Bonds15

About 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine

3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine (PubChem CID 18940798) has the molecular formula C26H42N4 and a molecular weight of 410.65 g/mol. Its IUPAC name is 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine.

Molecular Properties

Compound Name3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine
PubChem CID18940798
Molecular FormulaC26H42N4
Molecular Weight410.65 g/mol
Exact Mass410.34
IUPAC Name3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine
SMILES[H]/N=c1\c(CC)cccn1CCCCCCCCCCCCn1cccc(CC)/c1=N\[H]
InChIInChI=1S/C26H42N4/c1-3-23-17-15-21-29(25(23)27)19-13-11-9-7-5-6-8-10-12-14-20-30-22-16-18-24(4-2)26(30)28/h15-18,21-22,27-28H,3-14,19-20H2,1-2H3/b27-25+,28-26+
InChIKeyWHSFMYAVKSMXOJ-NBHCHVEOSA-N
XLogP5.97
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.97
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 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine?
The IUPAC name of 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine (CID 18940798) is 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine.
What is the SMILES notation for 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine?
The canonical SMILES for 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine is [H]/N=c1\c(CC)cccn1CCCCCCCCCCCCn1cccc(CC)/c1=N\[H].
What is the InChIKey of 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine?
The InChIKey is WHSFMYAVKSMXOJ-NBHCHVEOSA-N. The full InChI is InChI=1S/C26H42N4/c1-3-23-17-15-21-29(25(23)27)19-13-11-9-7-5-6-8-10-12-14-20-30-22-16-18-24(4-2)26(30)28/h15-18,21-22,27-28H,3-14,19-20H2,1-2H3/b27-25+,28-26+.
What are the key properties of 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine?
3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine has a molecular weight of 410.65 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[12-(3-ethyl-2-imino-1-pyridinyl)dodecyl]pyridin-2-imine is sourced from PubChem (CID 18940798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).