2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide

C60H102N2O3 — CID 90399327

IUPAC2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)c1cc(OCCCCCCCC/C=C\C/C=C\CCCCC)nc(OCCCCCCCC/C=C\C/C=C\CCCCC)c1
InChIInChI=1S/C60H102N2O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61-60(63)57-55-58(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-59(56-57)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,55-56H,4-15,22-24,31-54H2,1-3H3,(H,61,63)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyHKKFNHPFJQKJOO-BBWANDEASA-N
MW899.49 g/mol
LogP19.01
Rot. Bonds48

About 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide

2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide (PubChem CID 90399327) has the molecular formula C60H102N2O3 and a molecular weight of 899.49 g/mol. Its IUPAC name is 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide
PubChem CID90399327
Molecular FormulaC60H102N2O3
Molecular Weight899.49 g/mol
Exact Mass898.79
IUPAC Name2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)c1cc(OCCCCCCCC/C=C\C/C=C\CCCCC)nc(OCCCCCCCC/C=C\C/C=C\CCCCC)c1
InChIInChI=1S/C60H102N2O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61-60(63)57-55-58(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-59(56-57)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,55-56H,4-15,22-24,31-54H2,1-3H3,(H,61,63)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyHKKFNHPFJQKJOO-BBWANDEASA-N
XLogP19.01
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.49
LogP ≤ 519.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-octadec-9-enylbenzamide
CID 54554566
3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid
CID 175132471
4-hydroxy-N-icosa-5,8,11,14-tetraenylbenzamide
CID 53394478
2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid
CID 146337289
1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine
CID 86296864
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
CID 160766083
2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid
CID 155150281
4-bromo-N-hexyl-3,5-dimethoxybenzamide
CID 32646709
4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid
CID 46912769
2-[[3-methoxy-5-(undecylcarbamoyl)pyridine-2-carbonyl]amino]acetic acid
CID 151435518
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide?
The IUPAC name of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide (CID 90399327) is 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide.
What is the SMILES notation for 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide?
The canonical SMILES for 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide is CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)c1cc(OCCCCCCCC/C=C\C/C=C\CCCCC)nc(OCCCCCCCC/C=C\C/C=C\CCCCC)c1.
What is the InChIKey of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide?
The InChIKey is HKKFNHPFJQKJOO-BBWANDEASA-N. The full InChI is InChI=1S/C60H102N2O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61-60(63)57-55-58(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-59(56-57)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,55-56H,4-15,22-24,31-54H2,1-3H3,(H,61,63)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-.
What are the key properties of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide?
2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide has a molecular weight of 899.49 g/mol, XLogP of 19.01, 48 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide is sourced from PubChem (CID 90399327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).