(9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide

C48H91N3O2 — CID 170098624

IUPAC(9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCN1CCCCC1)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C48H91N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-49-48(53)47(45(3)4)51(44-43-50-41-37-34-38-42-50)46(52)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,45,47H,5-13,15,17-19,21,23-44H2,1-4H3,(H,49,53)/b16-14-,22-20-
InChIKeyLCAXOIMNSDUGAA-DYMXKLMASA-N
MW742.27 g/mol
LogP13.52
Rot. Bonds37

About (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide

(9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide (PubChem CID 170098624) has the molecular formula C48H91N3O2 and a molecular weight of 742.27 g/mol. Its IUPAC name is (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
PubChem CID170098624
Molecular FormulaC48H91N3O2
Molecular Weight742.27 g/mol
Exact Mass741.71
IUPAC Name(9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCN1CCCCC1)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C48H91N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-49-48(53)47(45(3)4)51(44-43-50-41-37-34-38-42-50)46(52)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,45,47H,5-13,15,17-19,21,23-44H2,1-4H3,(H,49,53)/b16-14-,22-20-
InChIKeyLCAXOIMNSDUGAA-DYMXKLMASA-N
XLogP13.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.27
LogP ≤ 513.52
H-Bond Donors ≤ 51
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 (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide (CID 170098624) is (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCN1CCCCC1)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?
The InChIKey is LCAXOIMNSDUGAA-DYMXKLMASA-N. The full InChI is InChI=1S/C48H91N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-49-48(53)47(45(3)4)51(44-43-50-41-37-34-38-42-50)46(52)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,45,47H,5-13,15,17-19,21,23-44H2,1-4H3,(H,49,53)/b16-14-,22-20-.
What are the key properties of (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?
(9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide has a molecular weight of 742.27 g/mol, XLogP of 13.52, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 170098624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).