(E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine

C28H48N2O — CID 142918915

IUPAC(E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine
SMILESC=C/C=C(\C=C/C)/C=C(\C)CN(C)C(=O)/C(C)=C/C.CCCCCC(C)N1CCCC1
InChIInChI=1S/C17H25NO.C11H23N/c1-7-10-16(11-8-2)12-14(4)13-18(6)17(19)15(5)9-3;1-3-4-5-8-11(2)12-9-6-7-10-12/h7-12H,1,13H2,2-6H3;11H,3-10H2,1-2H3/b11-8-,14-12+,15-9+,16-10+;
InChIKeyCVLNWQJDRUWKPG-JLCKZKIBSA-N
MW428.71 g/mol
LogP7.10
Rot. Bonds11

About (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine

(E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine (PubChem CID 142918915) has the molecular formula C28H48N2O and a molecular weight of 428.71 g/mol. Its IUPAC name is (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine.

Molecular Properties

Compound Name(E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine
PubChem CID142918915
Molecular FormulaC28H48N2O
Molecular Weight428.71 g/mol
Exact Mass428.38
IUPAC Name(E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine
SMILESC=C/C=C(\C=C/C)/C=C(\C)CN(C)C(=O)/C(C)=C/C.CCCCCC(C)N1CCCC1
InChIInChI=1S/C17H25NO.C11H23N/c1-7-10-16(11-8-2)12-14(4)13-18(6)17(19)15(5)9-3;1-3-4-5-8-11(2)12-9-6-7-10-12/h7-12H,1,13H2,2-6H3;11H,3-10H2,1-2H3/b11-8-,14-12+,15-9+,16-10+;
InChIKeyCVLNWQJDRUWKPG-JLCKZKIBSA-N
XLogP7.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine?
The IUPAC name of (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine (CID 142918915) is (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine.
What is the SMILES notation for (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine?
The canonical SMILES for (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine is C=C/C=C(\C=C/C)/C=C(\C)CN(C)C(=O)/C(C)=C/C.CCCCCC(C)N1CCCC1.
What is the InChIKey of (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine?
The InChIKey is CVLNWQJDRUWKPG-JLCKZKIBSA-N. The full InChI is InChI=1S/C17H25NO.C11H23N/c1-7-10-16(11-8-2)12-14(4)13-18(6)17(19)15(5)9-3;1-3-4-5-8-11(2)12-9-6-7-10-12/h7-12H,1,13H2,2-6H3;11H,3-10H2,1-2H3/b11-8-,14-12+,15-9+,16-10+;.
What are the key properties of (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine?
(E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine has a molecular weight of 428.71 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine is sourced from PubChem (CID 142918915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).