(4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine

C25H37N — CID 90146996

IUPAC(4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine
SMILESC=CC(=C\CC(C)NC(=C)/C=C\CCC)/C(=C/C)C1CCC=C[C@H]1C=C
InChIInChI=1S/C25H37N/c1-7-11-12-15-20(5)26-21(6)18-19-23(9-3)24(10-4)25-17-14-13-16-22(25)8-2/h8-10,12-13,15-16,19,21-22,25-26H,2-3,5,7,11,14,17-18H2,1,4,6H3/b15-12-,23-19+,24-10-/t21?,22-,25?/m1/s1
InChIKeyJPYZDZUYWPSEQM-ADZUDPKQSA-N
MW351.58 g/mol
LogP7.05
Rot. Bonds11

About (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine

(4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine (PubChem CID 90146996) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine.

Molecular Properties

Compound Name(4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine
PubChem CID90146996
Molecular FormulaC25H37N
Molecular Weight351.58 g/mol
Exact Mass351.29
IUPAC Name(4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine
SMILESC=CC(=C\CC(C)NC(=C)/C=C\CCC)/C(=C/C)C1CCC=C[C@H]1C=C
InChIInChI=1S/C25H37N/c1-7-11-12-15-20(5)26-21(6)18-19-23(9-3)24(10-4)25-17-14-13-16-22(25)8-2/h8-10,12-13,15-16,19,21-22,25-26H,2-3,5,7,11,14,17-18H2,1,4,6H3/b15-12-,23-19+,24-10-/t21?,22-,25?/m1/s1
InChIKeyJPYZDZUYWPSEQM-ADZUDPKQSA-N
XLogP7.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine?
The IUPAC name of (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine (CID 90146996) is (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine.
What is the SMILES notation for (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine?
The canonical SMILES for (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine is C=CC(=C\CC(C)NC(=C)/C=C\CCC)/C(=C/C)C1CCC=C[C@H]1C=C.
What is the InChIKey of (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine?
The InChIKey is JPYZDZUYWPSEQM-ADZUDPKQSA-N. The full InChI is InChI=1S/C25H37N/c1-7-11-12-15-20(5)26-21(6)18-19-23(9-3)24(10-4)25-17-14-13-16-22(25)8-2/h8-10,12-13,15-16,19,21-22,25-26H,2-3,5,7,11,14,17-18H2,1,4,6H3/b15-12-,23-19+,24-10-/t21?,22-,25?/m1/s1.
What are the key properties of (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine?
(4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine has a molecular weight of 351.58 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine is sourced from PubChem (CID 90146996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).