(2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine

C21H33N — CID 126514946

IUPAC(2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine
SMILESC=CC/C(NC/C(C=C)=C(/C=C/CC)C1CC1)=C(/C)CCC
InChIInChI=1S/C21H33N/c1-6-10-13-20(19-14-15-19)18(9-4)16-22-21(12-8-3)17(5)11-7-2/h8-10,13,19,22H,3-4,6-7,11-12,14-16H2,1-2,5H3/b13-10+,20-18-,21-17+
InChIKeyOIJUMQJXZUCIBW-TUXFBXGISA-N
MW299.50 g/mol
LogP6.09
Rot. Bonds11

About (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine

(2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine (PubChem CID 126514946) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine
PubChem CID126514946
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine
SMILESC=CC/C(NC/C(C=C)=C(/C=C/CC)C1CC1)=C(/C)CCC
InChIInChI=1S/C21H33N/c1-6-10-13-20(19-14-15-19)18(9-4)16-22-21(12-8-3)17(5)11-7-2/h8-10,13,19,22H,3-4,6-7,11-12,14-16H2,1-2,5H3/b13-10+,20-18-,21-17+
InChIKeyOIJUMQJXZUCIBW-TUXFBXGISA-N
XLogP6.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.09
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 (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine?
The IUPAC name of (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine (CID 126514946) is (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine.
What is the SMILES notation for (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine?
The canonical SMILES for (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine is C=CC/C(NC/C(C=C)=C(/C=C/CC)C1CC1)=C(/C)CCC.
What is the InChIKey of (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine?
The InChIKey is OIJUMQJXZUCIBW-TUXFBXGISA-N. The full InChI is InChI=1S/C21H33N/c1-6-10-13-20(19-14-15-19)18(9-4)16-22-21(12-8-3)17(5)11-7-2/h8-10,13,19,22H,3-4,6-7,11-12,14-16H2,1-2,5H3/b13-10+,20-18-,21-17+.
What are the key properties of (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine?
(2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine has a molecular weight of 299.50 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-cyclopropyl-2-ethenyl-N-[(4E)-5-methylocta-1,4-dien-4-yl]hepta-2,4-dien-1-amine is sourced from PubChem (CID 126514946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).