(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide

C28H46N3O2+ — CID 59670595

IUPAC(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide
SMILESC[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C(C)(C)CCCC[NH+]1C=CN=C1
InChIInChI=1S/C28H45N3O2/c1-26(24-32)30-27(33)18-14-12-10-8-6-4-5-7-9-11-13-15-19-28(2,3)20-16-17-22-31-23-21-29-25-31/h4-5,8-11,15,19,21,23,25-26,32H,6-7,12-14,16-18,20,22,24H2,1-3H3,(H,30,33)/p+1/b5-4-,10-8-,11-9-,19-15-/t26-/m1/s1
InChIKeyPXVAYIZPZAGOEB-COVGAHQNSA-O
MW456.70 g/mol
LogP4.64
Rot. Bonds18

About (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide (PubChem CID 59670595) has the molecular formula C28H46N3O2+ and a molecular weight of 456.70 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide
PubChem CID59670595
Molecular FormulaC28H46N3O2+
Molecular Weight456.70 g/mol
Exact Mass456.36
IUPAC Name(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide
SMILESC[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C(C)(C)CCCC[NH+]1C=CN=C1
InChIInChI=1S/C28H45N3O2/c1-26(24-32)30-27(33)18-14-12-10-8-6-4-5-7-9-11-13-15-19-28(2,3)20-16-17-22-31-23-21-29-25-31/h4-5,8-11,15,19,21,23,25-26,32H,6-7,12-14,16-18,20,22,24H2,1-3H3,(H,30,33)/p+1/b5-4-,10-8-,11-9-,19-15-/t26-/m1/s1
InChIKeyPXVAYIZPZAGOEB-COVGAHQNSA-O
XLogP4.64
TPSA66.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.70
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide with MolForge

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Related Compounds

20-cyano-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethylicosa-5,8,11,14-tetraenamide
CID 91070412
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-imidazol-1-yl-16,16-dimethylicosa-5,8,11,14-tetraenamide
CID 23658320
(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethyl-17-(morpholin-4-ylmethyl)nonadeca-5,8,11,14-tetraenamide
CID 71129515
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-16-phenylhexadeca-5,8,11,14-tetraenamide
CID 44563658
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-phenylicosa-5,8,11,14-tetraenamide
CID 44563679
(5Z,8Z,11Z,14Z)-19-(furan-3-yl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide
CID 44563286
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(5Z,8Z)-N-[(2R)-1-hydroxypropan-2-yl]-11-[3-(2-methyloctan-2-yl)phenoxy]undeca-5,8-dienamide
CID 24809843
(E)-N-[(2R)-1-hydroxypropan-2-yl]-10-oxooctadec-8-enamide
CID 53324035

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide (CID 59670595) is (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide is C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C(C)(C)CCCC[NH+]1C=CN=C1.
What is the InChIKey of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide?
The InChIKey is PXVAYIZPZAGOEB-COVGAHQNSA-O. The full InChI is InChI=1S/C28H45N3O2/c1-26(24-32)30-27(33)18-14-12-10-8-6-4-5-7-9-11-13-15-19-28(2,3)20-16-17-22-31-23-21-29-25-31/h4-5,8-11,15,19,21,23,25-26,32H,6-7,12-14,16-18,20,22,24H2,1-3H3,(H,30,33)/p+1/b5-4-,10-8-,11-9-,19-15-/t26-/m1/s1.
What are the key properties of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide?
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide has a molecular weight of 456.70 g/mol, XLogP of 4.64, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-(1H-imidazol-1-ium-1-yl)-16,16-dimethylicosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 59670595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).