(5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide

C27H44N2O — CID 10295188

IUPAC(5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCC1CCCN1C
InChIInChI=1S/C27H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)28-24-23-26-21-20-25-29(26)2/h4-5,7-8,10-11,13-14,16-17,26H,3,6,9,12,15,18-25H2,1-2H3,(H,28,30)/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyWWIPMLLDKIWIOO-ZACMJQCDSA-N
MW412.66 g/mol
LogP6.51
Rot. Bonds16

About (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide

(5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 10295188) has the molecular formula C27H44N2O and a molecular weight of 412.66 g/mol. Its IUPAC name is (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound Name(5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID10295188
Molecular FormulaC27H44N2O
Molecular Weight412.66 g/mol
Exact Mass412.35
IUPAC Name(5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCC1CCCN1C
InChIInChI=1S/C27H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)28-24-23-26-21-20-25-29(26)2/h4-5,7-8,10-11,13-14,16-17,26H,3,6,9,12,15,18-25H2,1-2H3,(H,28,30)/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyWWIPMLLDKIWIOO-ZACMJQCDSA-N
XLogP6.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide (CID 10295188) is (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCC1CCCN1C.
What is the InChIKey of (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is WWIPMLLDKIWIOO-ZACMJQCDSA-N. The full InChI is InChI=1S/C27H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)28-24-23-26-21-20-25-29(26)2/h4-5,7-8,10-11,13-14,16-17,26H,3,6,9,12,15,18-25H2,1-2H3,(H,28,30)/b5-4+,8-7+,11-10+,14-13+,17-16+.
What are the key properties of (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide?
(5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 412.66 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 10295188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).