4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide

C38H67FN4 — CID 143345269

IUPAC4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide
SMILESC=C(CC)C1(CCC)CC=C(C)CC1.C=C/C(C)=C(F)\C=C/C(C)CNC(=C)/C(CC)=N/C=N/CC(=C)NC.CC.CC
InChIInChI=1S/C20H31FN4.C14H24.2C2H6/c1-8-16(4)19(21)11-10-15(3)12-24-18(6)20(9-2)25-14-23-13-17(5)22-7;1-5-9-14(13(4)6-2)10-7-12(3)8-11-14;2*1-2/h8,10-11,14-15,22,24H,1,5-6,9,12-13H2,2-4,7H3;7H,4-6,8-11H2,1-3H3;2*1-2H3/b11-10-,19-16+,23-14+,25-20+;;;
InChIKeyMUMDMVPESAQKHO-CXURHVDHSA-N
MW598.98 g/mol
LogP11.25
Rot. Bonds16

About 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide

4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide (PubChem CID 143345269) has the molecular formula C38H67FN4 and a molecular weight of 598.98 g/mol. Its IUPAC name is 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide.

Molecular Properties

Compound Name4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide
PubChem CID143345269
Molecular FormulaC38H67FN4
Molecular Weight598.98 g/mol
Exact Mass598.53
IUPAC Name4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide
SMILESC=C(CC)C1(CCC)CC=C(C)CC1.C=C/C(C)=C(F)\C=C/C(C)CNC(=C)/C(CC)=N/C=N/CC(=C)NC.CC.CC
InChIInChI=1S/C20H31FN4.C14H24.2C2H6/c1-8-16(4)19(21)11-10-15(3)12-24-18(6)20(9-2)25-14-23-13-17(5)22-7;1-5-9-14(13(4)6-2)10-7-12(3)8-11-14;2*1-2/h8,10-11,14-15,22,24H,1,5-6,9,12-13H2,2-4,7H3;7H,4-6,8-11H2,1-3H3;2*1-2H3/b11-10-,19-16+,23-14+,25-20+;;;
InChIKeyMUMDMVPESAQKHO-CXURHVDHSA-N
XLogP11.25
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.98
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
The IUPAC name of 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide (CID 143345269) is 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide.
What is the SMILES notation for 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
The canonical SMILES for 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide is C=C(CC)C1(CCC)CC=C(C)CC1.C=C/C(C)=C(F)\C=C/C(C)CNC(=C)/C(CC)=N/C=N/CC(=C)NC.CC.CC.
What is the InChIKey of 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
The InChIKey is MUMDMVPESAQKHO-CXURHVDHSA-N. The full InChI is InChI=1S/C20H31FN4.C14H24.2C2H6/c1-8-16(4)19(21)11-10-15(3)12-24-18(6)20(9-2)25-14-23-13-17(5)22-7;1-5-9-14(13(4)6-2)10-7-12(3)8-11-14;2*1-2/h8,10-11,14-15,22,24H,1,5-6,9,12-13H2,2-4,7H3;7H,4-6,8-11H2,1-3H3;2*1-2H3/b11-10-,19-16+,23-14+,25-20+;;;.
What are the key properties of 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide has a molecular weight of 598.98 g/mol, XLogP of 11.25, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-1-methyl-4-propylcyclohexene;ethane;N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide is sourced from PubChem (CID 143345269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).