2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid

C29H42N2O3 — CID 70401230

IUPAC2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1C=CC=C(C(=O)O)C1CCCN
InChIInChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(32)31-25-20-21-26(29(33)34)27(31)22-19-24-30/h3-4,6-7,9-10,12-13,15-16,20-21,25,27H,2,5,8,11,14,17-19,22-24,30H2,1H3,(H,33,34)
InChIKeyDYCHBGMYQOTGPO-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.38
Rot. Bonds17

About 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid

2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid (PubChem CID 70401230) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid
PubChem CID70401230
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Name2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1C=CC=C(C(=O)O)C1CCCN
InChIInChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(32)31-25-20-21-26(29(33)34)27(31)22-19-24-30/h3-4,6-7,9-10,12-13,15-16,20-21,25,27H,2,5,8,11,14,17-19,22-24,30H2,1H3,(H,33,34)
InChIKeyDYCHBGMYQOTGPO-UHFFFAOYSA-N
XLogP6.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid (CID 70401230) is 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1C=CC=C(C(=O)O)C1CCCN.
What is the InChIKey of 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid?
The InChIKey is DYCHBGMYQOTGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(32)31-25-20-21-26(29(33)34)27(31)22-19-24-30/h3-4,6-7,9-10,12-13,15-16,20-21,25,27H,2,5,8,11,14,17-19,22-24,30H2,1H3,(H,33,34).
What are the key properties of 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid?
2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid has a molecular weight of 466.67 g/mol, XLogP of 6.38, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-1-icosa-5,8,11,14,17-pentaenoyl-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70401230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).