(2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal

C28H45N3O — CID 130281238

IUPAC(2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal
SMILESC=CC(C)=C/C(=C\N(C)C)N(C)C(/C(C(=C)C)=C(\C=O)NCCC)[C@@H]1C=CC(CC)CC1
InChIInChI=1S/C28H45N3O/c1-10-17-29-26(20-32)27(21(4)5)28(24-15-13-23(12-3)14-16-24)31(9)25(19-30(7)8)18-22(6)11-2/h11,13,15,18-20,23-24,28-29H,2,4,10,12,14,16-17H2,1,3,5-9H3/b22-18-,25-19+,27-26+/t23?,24-,28?/m1/s1
InChIKeyGUXFXKRHEIZMJQ-SWAIHFFNSA-N
MW439.69 g/mol
LogP5.84
Rot. Bonds13

About (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal

(2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal (PubChem CID 130281238) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal
PubChem CID130281238
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name(2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal
SMILESC=CC(C)=C/C(=C\N(C)C)N(C)C(/C(C(=C)C)=C(\C=O)NCCC)[C@@H]1C=CC(CC)CC1
InChIInChI=1S/C28H45N3O/c1-10-17-29-26(20-32)27(21(4)5)28(24-15-13-23(12-3)14-16-24)31(9)25(19-30(7)8)18-22(6)11-2/h11,13,15,18-20,23-24,28-29H,2,4,10,12,14,16-17H2,1,3,5-9H3/b22-18-,25-19+,27-26+/t23?,24-,28?/m1/s1
InChIKeyGUXFXKRHEIZMJQ-SWAIHFFNSA-N
XLogP5.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal?
The IUPAC name of (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal (CID 130281238) is (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal.
What is the SMILES notation for (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal?
The canonical SMILES for (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal is C=CC(C)=C/C(=C\N(C)C)N(C)C(/C(C(=C)C)=C(\C=O)NCCC)[C@@H]1C=CC(CC)CC1.
What is the InChIKey of (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal?
The InChIKey is GUXFXKRHEIZMJQ-SWAIHFFNSA-N. The full InChI is InChI=1S/C28H45N3O/c1-10-17-29-26(20-32)27(21(4)5)28(24-15-13-23(12-3)14-16-24)31(9)25(19-30(7)8)18-22(6)11-2/h11,13,15,18-20,23-24,28-29H,2,4,10,12,14,16-17H2,1,3,5-9H3/b22-18-,25-19+,27-26+/t23?,24-,28?/m1/s1.
What are the key properties of (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal?
(2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal has a molecular weight of 439.69 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[[[(1E,3Z)-1-(dimethylamino)-4-methylhexa-1,3,5-trien-2-yl]-methylamino]-[(1S)-4-ethylcyclohex-2-en-1-yl]methyl]-4-methyl-2-(propylamino)penta-2,4-dienal is sourced from PubChem (CID 130281238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).