(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile

C41H66FN5 — CID 143342611

IUPAC(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile
SMILESC/C=C\C.C=C(C)C#N.C=C/C(C)=C(F)\C=C/CCNC(=C)C(/C=C(\C)C(=C)NC(C)CCC/C(C)=C(\C)C=C)=N/C(C)=N/C.CC
InChIInChI=1S/C31H47FN4.C4H5N.C4H8.C2H6/c1-12-22(3)24(5)17-16-18-26(7)35-27(8)25(6)21-31(36-29(10)33-11)28(9)34-20-15-14-19-30(32)23(4)13-2;1-4(2)3-5;1-3-4-2;1-2/h12-14,19,21,26,34-35H,1-2,8-9,15-18,20H2,3-7,10-11H3;1H2,2H3;3-4H,1-2H3;1-2H3/b19-14-,24-22+,25-21+,30-23+,33-29+,36-31+;;4-3-;
InChIKeyVQKJNPAPOLEFQJ-LYMRWWCQSA-N
MW648.01 g/mol
LogP11.78
Rot. Bonds16

About (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile

(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile (PubChem CID 143342611) has the molecular formula C41H66FN5 and a molecular weight of 648.01 g/mol. Its IUPAC name is (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile
PubChem CID143342611
Molecular FormulaC41H66FN5
Molecular Weight648.01 g/mol
Exact Mass647.53
IUPAC Name(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile
SMILESC/C=C\C.C=C(C)C#N.C=C/C(C)=C(F)\C=C/CCNC(=C)C(/C=C(\C)C(=C)NC(C)CCC/C(C)=C(\C)C=C)=N/C(C)=N/C.CC
InChIInChI=1S/C31H47FN4.C4H5N.C4H8.C2H6/c1-12-22(3)24(5)17-16-18-26(7)35-27(8)25(6)21-31(36-29(10)33-11)28(9)34-20-15-14-19-30(32)23(4)13-2;1-4(2)3-5;1-3-4-2;1-2/h12-14,19,21,26,34-35H,1-2,8-9,15-18,20H2,3-7,10-11H3;1H2,2H3;3-4H,1-2H3;1-2H3/b19-14-,24-22+,25-21+,30-23+,33-29+,36-31+;;4-3-;
InChIKeyVQKJNPAPOLEFQJ-LYMRWWCQSA-N
XLogP11.78
TPSA72.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.01
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile with MolForge

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Related Compounds

N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide
CID 143342612
(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
CID 143345960
ethane;ethene;(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
CID 143345959

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile?
The IUPAC name of (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile (CID 143342611) is (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile is C/C=C\C.C=C(C)C#N.C=C/C(C)=C(F)\C=C/CCNC(=C)C(/C=C(\C)C(=C)NC(C)CCC/C(C)=C(\C)C=C)=N/C(C)=N/C.CC.
What is the InChIKey of (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile?
The InChIKey is VQKJNPAPOLEFQJ-LYMRWWCQSA-N. The full InChI is InChI=1S/C31H47FN4.C4H5N.C4H8.C2H6/c1-12-22(3)24(5)17-16-18-26(7)35-27(8)25(6)21-31(36-29(10)33-11)28(9)34-20-15-14-19-30(32)23(4)13-2;1-4(2)3-5;1-3-4-2;1-2/h12-14,19,21,26,34-35H,1-2,8-9,15-18,20H2,3-7,10-11H3;1H2,2H3;3-4H,1-2H3;1-2H3/b19-14-,24-22+,25-21+,30-23+,33-29+,36-31+;;4-3-;.
What are the key properties of (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile?
(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile has a molecular weight of 648.01 g/mol, XLogP of 11.78, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile is sourced from PubChem (CID 143342611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).