N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride

C61H120ClN3O3 — CID 176728208

IUPACN,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride
SMILESCCCCCCCCCCCCN(CCCCCCCCCCN(CCCCCCCCCCN(CCCCCCCCCCCC)C(=O)CCCCCCC)C(=O)Cl)C(=O)CCCCCCC
InChIInChI=1S/C61H120ClN3O3/c1-5-9-13-17-19-21-23-29-37-45-53-63(59(66)51-43-35-15-11-7-3)55-47-39-31-25-27-33-41-49-57-65(61(62)68)58-50-42-34-28-26-32-40-48-56-64(60(67)52-44-36-16-12-8-4)54-46-38-30-24-22-20-18-14-10-6-2/h5-58H2,1-4H3
InChIKeyOOMAFCSDEMHDHA-UHFFFAOYSA-N
MW979.10 g/mol
LogP20.11
Rot. Bonds56

About N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride

N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride (PubChem CID 176728208) has the molecular formula C61H120ClN3O3 and a molecular weight of 979.10 g/mol. Its IUPAC name is N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride.

Molecular Properties

Compound NameN,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride
PubChem CID176728208
Molecular FormulaC61H120ClN3O3
Molecular Weight979.10 g/mol
Exact Mass977.90
IUPAC NameN,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride
SMILESCCCCCCCCCCCCN(CCCCCCCCCCN(CCCCCCCCCCN(CCCCCCCCCCCC)C(=O)CCCCCCC)C(=O)Cl)C(=O)CCCCCCC
InChIInChI=1S/C61H120ClN3O3/c1-5-9-13-17-19-21-23-29-37-45-53-63(59(66)51-43-35-15-11-7-3)55-47-39-31-25-27-33-41-49-57-65(61(62)68)58-50-42-34-28-26-32-40-48-56-64(60(67)52-44-36-16-12-8-4)54-46-38-30-24-22-20-18-14-10-6-2/h5-58H2,1-4H3
InChIKeyOOMAFCSDEMHDHA-UHFFFAOYSA-N
XLogP20.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds56
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.10
LogP ≤ 520.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)pentanamide
CID 532896
N',N'-dioctylhexanediamide
CID 53437404
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-dipropylnonadecanamide
CID 12960009
6-bromo-N,N-dioctylhexanamide
CID 533338
8-bromo-N,N-didecyloctanamide;ethane
CID 168943816
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836

Frequently Asked Questions

What is the IUPAC name of N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride?
The IUPAC name of N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride (CID 176728208) is N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride.
What is the SMILES notation for N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride?
The canonical SMILES for N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride is CCCCCCCCCCCCN(CCCCCCCCCCN(CCCCCCCCCCN(CCCCCCCCCCCC)C(=O)CCCCCCC)C(=O)Cl)C(=O)CCCCCCC.
What is the InChIKey of N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride?
The InChIKey is OOMAFCSDEMHDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H120ClN3O3/c1-5-9-13-17-19-21-23-29-37-45-53-63(59(66)51-43-35-15-11-7-3)55-47-39-31-25-27-33-41-49-57-65(61(62)68)58-50-42-34-28-26-32-40-48-56-64(60(67)52-44-36-16-12-8-4)54-46-38-30-24-22-20-18-14-10-6-2/h5-58H2,1-4H3.
What are the key properties of N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride?
N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride has a molecular weight of 979.10 g/mol, XLogP of 20.11, 56 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride is sourced from PubChem (CID 176728208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).