1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide

C27H48Cl2N2O2 — CID 54484374

IUPAC1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide
SMILESCCCCCCCCC(Cl)C(Cl)CCCCCCCCOCN1C=CC=C(C(=O)NCC)C1
InChIInChI=1S/C27H48Cl2N2O2/c1-3-5-6-7-10-13-18-25(28)26(29)19-14-11-8-9-12-15-21-33-23-31-20-16-17-24(22-31)27(32)30-4-2/h16-17,20,25-26H,3-15,18-19,21-23H2,1-2H3,(H,30,32)
InChIKeyXRGPVUMDBASJGC-UHFFFAOYSA-N
MW503.60 g/mol
LogP7.55
Rot. Bonds21

About 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide

1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide (PubChem CID 54484374) has the molecular formula C27H48Cl2N2O2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide
PubChem CID54484374
Molecular FormulaC27H48Cl2N2O2
Molecular Weight503.60 g/mol
Exact Mass502.31
IUPAC Name1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide
SMILESCCCCCCCCC(Cl)C(Cl)CCCCCCCCOCN1C=CC=C(C(=O)NCC)C1
InChIInChI=1S/C27H48Cl2N2O2/c1-3-5-6-7-10-13-18-25(28)26(29)19-14-11-8-9-12-15-21-33-23-31-20-16-17-24(22-31)27(32)30-4-2/h16-17,20,25-26H,3-15,18-19,21-23H2,1-2H3,(H,30,32)
InChIKeyXRGPVUMDBASJGC-UHFFFAOYSA-N
XLogP7.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide?
The IUPAC name of 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide (CID 54484374) is 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide.
What is the SMILES notation for 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide?
The canonical SMILES for 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide is CCCCCCCCC(Cl)C(Cl)CCCCCCCCOCN1C=CC=C(C(=O)NCC)C1.
What is the InChIKey of 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide?
The InChIKey is XRGPVUMDBASJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48Cl2N2O2/c1-3-5-6-7-10-13-18-25(28)26(29)19-14-11-8-9-12-15-21-33-23-31-20-16-17-24(22-31)27(32)30-4-2/h16-17,20,25-26H,3-15,18-19,21-23H2,1-2H3,(H,30,32).
What are the key properties of 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide?
1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 7.55, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide is sourced from PubChem (CID 54484374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).