N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide

C31H59N3O3 — CID 163062017

IUPACN,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide
SMILESCC(=O)NCCCCN(CCCCNC(C)=O)C(=O)CCCCC=CCCCCCCCCCC(C)C
InChIInChI=1S/C31H59N3O3/c1-28(2)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-31(37)34(26-20-18-24-32-29(3)35)27-21-19-25-33-30(4)36/h9,11,28H,5-8,10,12-27H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyFVEUONPKDFCLLI-UHFFFAOYSA-N
MW521.83 g/mol
LogP6.93
Rot. Bonds25

About N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide

N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide (PubChem CID 163062017) has the molecular formula C31H59N3O3 and a molecular weight of 521.83 g/mol. Its IUPAC name is N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide.

Molecular Properties

Compound NameN,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide
PubChem CID163062017
Molecular FormulaC31H59N3O3
Molecular Weight521.83 g/mol
Exact Mass521.46
IUPAC NameN,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide
SMILESCC(=O)NCCCCN(CCCCNC(C)=O)C(=O)CCCCC=CCCCCCCCCCC(C)C
InChIInChI=1S/C31H59N3O3/c1-28(2)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-31(37)34(26-20-18-24-32-29(3)35)27-21-19-25-33-30(4)36/h9,11,28H,5-8,10,12-27H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyFVEUONPKDFCLLI-UHFFFAOYSA-N
XLogP6.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 56.93
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 N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide?
The IUPAC name of N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide (CID 163062017) is N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide.
What is the SMILES notation for N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide?
The canonical SMILES for N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide is CC(=O)NCCCCN(CCCCNC(C)=O)C(=O)CCCCC=CCCCCCCCCCC(C)C.
What is the InChIKey of N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide?
The InChIKey is FVEUONPKDFCLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N3O3/c1-28(2)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-31(37)34(26-20-18-24-32-29(3)35)27-21-19-25-33-30(4)36/h9,11,28H,5-8,10,12-27H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide?
N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide has a molecular weight of 521.83 g/mol, XLogP of 6.93, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide is sourced from PubChem (CID 163062017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).