(1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine

C27H43N3 — CID 155106119

IUPAC(1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine
SMILESC=C/N=C1\CC(C)(C)C(C(/C=C\C)=C/C=C/[C@@H](C)CCCCCC)=N\C1=C(\C)NC
InChIInChI=1S/C27H43N3/c1-9-12-13-14-17-21(4)18-15-19-23(16-10-2)26-27(6,7)20-24(29-11-3)25(30-26)22(5)28-8/h10-11,15-16,18-19,21,28H,3,9,12-14,17,20H2,1-2,4-8H3/b16-10-,18-15+,23-19+,25-22-,29-24+/t21-/m0/s1
InChIKeyPCPXCJJPPGYWPF-VTKPMQIMSA-N
MW409.66 g/mol
LogP7.56
Rot. Bonds11

About (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine

(1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine (PubChem CID 155106119) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine.

Molecular Properties

Compound Name(1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine
PubChem CID155106119
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC Name(1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine
SMILESC=C/N=C1\CC(C)(C)C(C(/C=C\C)=C/C=C/[C@@H](C)CCCCCC)=N\C1=C(\C)NC
InChIInChI=1S/C27H43N3/c1-9-12-13-14-17-21(4)18-15-19-23(16-10-2)26-27(6,7)20-24(29-11-3)25(30-26)22(5)28-8/h10-11,15-16,18-19,21,28H,3,9,12-14,17,20H2,1-2,4-8H3/b16-10-,18-15+,23-19+,25-22-,29-24+/t21-/m0/s1
InChIKeyPCPXCJJPPGYWPF-VTKPMQIMSA-N
XLogP7.56
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine?
The IUPAC name of (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine (CID 155106119) is (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine.
What is the SMILES notation for (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine?
The canonical SMILES for (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine is C=C/N=C1\CC(C)(C)C(C(/C=C\C)=C/C=C/[C@@H](C)CCCCCC)=N\C1=C(\C)NC.
What is the InChIKey of (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine?
The InChIKey is PCPXCJJPPGYWPF-VTKPMQIMSA-N. The full InChI is InChI=1S/C27H43N3/c1-9-12-13-14-17-21(4)18-15-19-23(16-10-2)26-27(6,7)20-24(29-11-3)25(30-26)22(5)28-8/h10-11,15-16,18-19,21,28H,3,9,12-14,17,20H2,1-2,4-8H3/b16-10-,18-15+,23-19+,25-22-,29-24+/t21-/m0/s1.
What are the key properties of (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine?
(1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine has a molecular weight of 409.66 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine is sourced from PubChem (CID 155106119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).