(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine

C30H44N4 — CID 166834005

IUPAC(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine
SMILESCC=C(/C=C\C(=C/C)CC)C/N=C/C(=C\C(=C\C)CC)CC1=CC=NC(C(/C=N/C)=C/C)N1C
InChIInChI=1S/C30H44N4/c1-9-24(10-2)15-16-26(13-5)21-32-22-27(19-25(11-3)12-4)20-29-17-18-33-30(34(29)8)28(14-6)23-31-7/h9,11,13-19,22-23,30H,10,12,20-21H2,1-8H3/b16-15-,24-9-,25-11+,26-13?,27-19-,28-14+,31-23+,32-22+
InChIKeyJVAHRPNWJIWWEN-UPCPHCQLSA-N
MW460.71 g/mol
LogP7.46
Rot. Bonds12

About (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine

(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine (PubChem CID 166834005) has the molecular formula C30H44N4 and a molecular weight of 460.71 g/mol. Its IUPAC name is (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine
PubChem CID166834005
Molecular FormulaC30H44N4
Molecular Weight460.71 g/mol
Exact Mass460.36
IUPAC Name(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine
SMILESCC=C(/C=C\C(=C/C)CC)C/N=C/C(=C\C(=C\C)CC)CC1=CC=NC(C(/C=N/C)=C/C)N1C
InChIInChI=1S/C30H44N4/c1-9-24(10-2)15-16-26(13-5)21-32-22-27(19-25(11-3)12-4)20-29-17-18-33-30(34(29)8)28(14-6)23-31-7/h9,11,13-19,22-23,30H,10,12,20-21H2,1-8H3/b16-15-,24-9-,25-11+,26-13?,27-19-,28-14+,31-23+,32-22+
InChIKeyJVAHRPNWJIWWEN-UPCPHCQLSA-N
XLogP7.46
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine (CID 166834005) is (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine is CC=C(/C=C\C(=C/C)CC)C/N=C/C(=C\C(=C\C)CC)CC1=CC=NC(C(/C=N/C)=C/C)N1C.
What is the InChIKey of (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine?
The InChIKey is JVAHRPNWJIWWEN-UPCPHCQLSA-N. The full InChI is InChI=1S/C30H44N4/c1-9-24(10-2)15-16-26(13-5)21-32-22-27(19-25(11-3)12-4)20-29-17-18-33-30(34(29)8)28(14-6)23-31-7/h9,11,13-19,22-23,30H,10,12,20-21H2,1-8H3/b16-15-,24-9-,25-11+,26-13?,27-19-,28-14+,31-23+,32-22+.
What are the key properties of (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine?
(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine has a molecular weight of 460.71 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 166834005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).