octadec-2-enedioic acid;pyridine-3-carboxamide

C24H38N2O5 — CID 175122961

IUPACoctadec-2-enedioic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)C=CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H32O4.C6H6N2O/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22;7-6(9)5-2-1-3-8-4-5/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22);1-4H,(H2,7,9)
InChIKeySWWMOVBITSDCFA-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.35
Rot. Bonds17

About octadec-2-enedioic acid;pyridine-3-carboxamide

octadec-2-enedioic acid;pyridine-3-carboxamide (PubChem CID 175122961) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is octadec-2-enedioic acid;pyridine-3-carboxamide.

Molecular Properties

Compound Nameoctadec-2-enedioic acid;pyridine-3-carboxamide
PubChem CID175122961
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Nameoctadec-2-enedioic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)C=CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H32O4.C6H6N2O/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22;7-6(9)5-2-1-3-8-4-5/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22);1-4H,(H2,7,9)
InChIKeySWWMOVBITSDCFA-UHFFFAOYSA-N
XLogP5.35
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;pyridine-3-carboxamide
CID 159465776
benzene;pyridine-3-carboxamide
CID 66766032
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(Z)-undec-2-enedioic acid
CID 59435158
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
oxalic acid;pyridine-3-carboxamide
CID 69110411
methane;pyridine-3-carboxamide
CID 19390506
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838
CID 175154223
CID 175154223
azane;platinum(4+);pyridine-3-carboxamide;dichloride
CID 71548674
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329

Frequently Asked Questions

What is the IUPAC name of octadec-2-enedioic acid;pyridine-3-carboxamide?
The IUPAC name of octadec-2-enedioic acid;pyridine-3-carboxamide (CID 175122961) is octadec-2-enedioic acid;pyridine-3-carboxamide.
What is the SMILES notation for octadec-2-enedioic acid;pyridine-3-carboxamide?
The canonical SMILES for octadec-2-enedioic acid;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=C(O)C=CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadec-2-enedioic acid;pyridine-3-carboxamide?
The InChIKey is SWWMOVBITSDCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4.C6H6N2O/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22;7-6(9)5-2-1-3-8-4-5/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22);1-4H,(H2,7,9).
What are the key properties of octadec-2-enedioic acid;pyridine-3-carboxamide?
octadec-2-enedioic acid;pyridine-3-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 5.35, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-2-enedioic acid;pyridine-3-carboxamide is sourced from PubChem (CID 175122961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).