ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine

C22H34N2 — CID 143914141

IUPACethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine
SMILESC=CC(=CC(/C=C\C=C/C)/C=C\NC)C(/C=C\C)=C\C=N\C.CC
InChIInChI=1S/C20H28N2.C2H6/c1-6-9-10-12-18(13-15-21-4)17-19(8-3)20(11-7-2)14-16-22-5;1-2/h6-18,21H,3H2,1-2,4-5H3;1-2H3/b9-6-,11-7-,12-10-,15-13-,19-17+,20-14-,22-16+;
InChIKeyBIPCNCBKYGYFJS-XTOQVGIJSA-N
MW326.53 g/mol
LogP5.81
Rot. Bonds9

About ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine

ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine (PubChem CID 143914141) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine.

Molecular Properties

Compound Nameethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine
PubChem CID143914141
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Nameethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine
SMILESC=CC(=CC(/C=C\C=C/C)/C=C\NC)C(/C=C\C)=C\C=N\C.CC
InChIInChI=1S/C20H28N2.C2H6/c1-6-9-10-12-18(13-15-21-4)17-19(8-3)20(11-7-2)14-16-22-5;1-2/h6-18,21H,3H2,1-2,4-5H3;1-2H3/b9-6-,11-7-,12-10-,15-13-,19-17+,20-14-,22-16+;
InChIKeyBIPCNCBKYGYFJS-XTOQVGIJSA-N
XLogP5.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine with MolForge

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Related Compounds

[(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium
CID 54465705
[(2Z,4Z)-3,4-bis[(E)-2-(dimethylamino)ethenyl]-6-dimethylazaniumylidenehexa-2,4-dienylidene]-dimethylazanium
CID 57679311
Methyl-[7-(methylamino)hepta-4,6-dienylidene]azanium
CID 59917211
Methyl-[5,6,7,9-tetramethyl-13-(methylamino)trideca-2,4,6,8,10,12-hexaenylidene]azanium
CID 59929322
Methyl-[5,6,7-trimethyl-11-(methylamino)undeca-2,4,6,8,10-pentaenylidene]azanium
CID 59929349
Methyl-[5-methyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]azanium
CID 59937465
N,5-dimethyl-9-methyliminonona-1,3,5,7-tetraen-1-amine
CID 59937466
Methyl-[4,5,6,7,8-pentamethyl-11-(methylamino)undeca-2,4,6,8,10-pentaenylidene]azanium
CID 59952362
[4,5,6,7,8,9,10-Heptamethyl-13-(methylamino)trideca-2,4,6,8,10,12-hexaenylidene]-methylazanium
CID 59952370
[4,5-Dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium
CID 59962901
Methyl-[2,5,8-trimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]azanium
CID 59962921
[3,4-Bis[2-(dimethylamino)ethenyl]-6-dimethylazaniumylidenehexa-2,4-dienylidene]-dimethylazanium
CID 76590532

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine?
The IUPAC name of ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine (CID 143914141) is ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine.
What is the SMILES notation for ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine?
The canonical SMILES for ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine is C=CC(=CC(/C=C\C=C/C)/C=C\NC)C(/C=C\C)=C\C=N\C.CC.
What is the InChIKey of ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine?
The InChIKey is BIPCNCBKYGYFJS-XTOQVGIJSA-N. The full InChI is InChI=1S/C20H28N2.C2H6/c1-6-9-10-12-18(13-15-21-4)17-19(8-3)20(11-7-2)14-16-22-5;1-2/h6-18,21H,3H2,1-2,4-5H3;1-2H3/b9-6-,11-7-,12-10-,15-13-,19-17+,20-14-,22-16+;.
What are the key properties of ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine?
ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine has a molecular weight of 326.53 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine is sourced from PubChem (CID 143914141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).