(2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C28H38N2O2 — CID 87902124

IUPAC(2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N(C)CCOc2ccccn2)C(C)(C)CCC1
InChIInChI=1S/C28H38N2O2/c1-22(15-16-25-24(3)13-10-17-28(25,4)5)11-9-12-23(2)21-27(31)30(6)19-20-32-26-14-7-8-18-29-26/h7-9,11-12,14-16,18,21H,10,13,17,19-20H2,1-6H3/b12-9+,16-15+,22-11+,23-21+
InChIKeyVYGRRFRTODOTHQ-WXCJXHHZSA-N
MW434.62 g/mol
LogP6.45
Rot. Bonds9

About (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 87902124) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID87902124
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name(2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N(C)CCOc2ccccn2)C(C)(C)CCC1
InChIInChI=1S/C28H38N2O2/c1-22(15-16-25-24(3)13-10-17-28(25,4)5)11-9-12-23(2)21-27(31)30(6)19-20-32-26-14-7-8-18-29-26/h7-9,11-12,14-16,18,21H,10,13,17,19-20H2,1-6H3/b12-9+,16-15+,22-11+,23-21+
InChIKeyVYGRRFRTODOTHQ-WXCJXHHZSA-N
XLogP6.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 87902124) is (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N(C)CCOc2ccccn2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is VYGRRFRTODOTHQ-WXCJXHHZSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-22(15-16-25-24(3)13-10-17-28(25,4)5)11-9-12-23(2)21-27(31)30(6)19-20-32-26-14-7-8-18-29-26/h7-9,11-12,14-16,18,21H,10,13,17,19-20H2,1-6H3/b12-9+,16-15+,22-11+,23-21+.
What are the key properties of (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 434.62 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N,3,7-trimethyl-N-(2-pyridin-2-yloxyethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 87902124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).