(2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide

C22H36N4O — CID 52920636

IUPAC(2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide
SMILESCC(C)=CCC[C@H](C)/C=C/C=C(\C)C(=O)NCCc1cn(CCCN)cn1
InChIInChI=1S/C22H36N4O/c1-18(2)8-5-9-19(3)10-6-11-20(4)22(27)24-14-12-21-16-26(17-25-21)15-7-13-23/h6,8,10-11,16-17,19H,5,7,9,12-15,23H2,1-4H3,(H,24,27)/b10-6+,20-11+/t19-/m0/s1
InChIKeyYAFSLEGSHVYJSO-IQNHLPJQSA-N
MW372.56 g/mol
LogP3.78
Rot. Bonds12

About (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide

(2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide (PubChem CID 52920636) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide.

Molecular Properties

Compound Name(2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide
PubChem CID52920636
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name(2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide
SMILESCC(C)=CCC[C@H](C)/C=C/C=C(\C)C(=O)NCCc1cn(CCCN)cn1
InChIInChI=1S/C22H36N4O/c1-18(2)8-5-9-19(3)10-6-11-20(4)22(27)24-14-12-21-16-26(17-25-21)15-7-13-23/h6,8,10-11,16-17,19H,5,7,9,12-15,23H2,1-4H3,(H,24,27)/b10-6+,20-11+/t19-/m0/s1
InChIKeyYAFSLEGSHVYJSO-IQNHLPJQSA-N
XLogP3.78
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide?
The IUPAC name of (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide (CID 52920636) is (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide.
What is the SMILES notation for (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide?
The canonical SMILES for (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide is CC(C)=CCC[C@H](C)/C=C/C=C(\C)C(=O)NCCc1cn(CCCN)cn1.
What is the InChIKey of (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide?
The InChIKey is YAFSLEGSHVYJSO-IQNHLPJQSA-N. The full InChI is InChI=1S/C22H36N4O/c1-18(2)8-5-9-19(3)10-6-11-20(4)22(27)24-14-12-21-16-26(17-25-21)15-7-13-23/h6,8,10-11,16-17,19H,5,7,9,12-15,23H2,1-4H3,(H,24,27)/b10-6+,20-11+/t19-/m0/s1.
What are the key properties of (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide?
(2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide has a molecular weight of 372.56 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-N-[2-[1-(3-aminopropyl)imidazol-4-yl]ethyl]-2,6,10-trimethylundeca-2,4,9-trienamide is sourced from PubChem (CID 52920636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).