(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine

C28H42N2 — CID 143344581

IUPAC(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine
SMILESC=C(C)C/C(C)=C/C/C(=N\C(=C)CC)C(=C)N[C@@H](C)C(/C=C\C(=C)C(=C)CC)=C/C
InChIInChI=1S/C28H42N2/c1-12-22(7)23(8)16-17-27(14-3)25(10)30-26(11)28(29-24(9)13-2)18-15-21(6)19-20(4)5/h14-17,25,30H,4,7-9,11-13,18-19H2,1-3,5-6,10H3/b17-16-,21-15+,27-14+,29-28+/t25-/m0/s1
InChIKeyIGCKWQXIBRDDMI-OYGMOESQSA-N
MW406.66 g/mol
LogP8.17
Rot. Bonds14

About (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine

(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine (PubChem CID 143344581) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine.

Molecular Properties

Compound Name(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine
PubChem CID143344581
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine
SMILESC=C(C)C/C(C)=C/C/C(=N\C(=C)CC)C(=C)N[C@@H](C)C(/C=C\C(=C)C(=C)CC)=C/C
InChIInChI=1S/C28H42N2/c1-12-22(7)23(8)16-17-27(14-3)25(10)30-26(11)28(29-24(9)13-2)18-15-21(6)19-20(4)5/h14-17,25,30H,4,7-9,11-13,18-19H2,1-3,5-6,10H3/b17-16-,21-15+,27-14+,29-28+/t25-/m0/s1
InChIKeyIGCKWQXIBRDDMI-OYGMOESQSA-N
XLogP8.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine?
The IUPAC name of (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine (CID 143344581) is (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine.
What is the SMILES notation for (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine?
The canonical SMILES for (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine is C=C(C)C/C(C)=C/C/C(=N\C(=C)CC)C(=C)N[C@@H](C)C(/C=C\C(=C)C(=C)CC)=C/C.
What is the InChIKey of (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine?
The InChIKey is IGCKWQXIBRDDMI-OYGMOESQSA-N. The full InChI is InChI=1S/C28H42N2/c1-12-22(7)23(8)16-17-27(14-3)25(10)30-26(11)28(29-24(9)13-2)18-15-21(6)19-20(4)5/h14-17,25,30H,4,7-9,11-13,18-19H2,1-3,5-6,10H3/b17-16-,21-15+,27-14+,29-28+/t25-/m0/s1.
What are the key properties of (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine?
(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine has a molecular weight of 406.66 g/mol, XLogP of 8.17, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine is sourced from PubChem (CID 143344581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).