N,N'-bis(2-methylpentan-2-yl)hexanediamide

C18H36N2O2 — CID 651353

IUPACN,N'-bis(2-methylpentan-2-yl)hexanediamide
SMILESCCCC(C)(C)NC(=O)CCCCC(=O)NC(C)(C)CCC
InChIInChI=1S/C18H36N2O2/c1-7-13-17(3,4)19-15(21)11-9-10-12-16(22)20-18(5,6)14-8-2/h7-14H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyLGEJEQJNRAYNCY-UHFFFAOYSA-N
MW312.50 g/mol
LogP3.94
Rot. Bonds11

About N,N'-bis(2-methylpentan-2-yl)hexanediamide

N,N'-bis(2-methylpentan-2-yl)hexanediamide (PubChem CID 651353) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is N,N'-bis(2-methylpentan-2-yl)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(2-methylpentan-2-yl)hexanediamide
PubChem CID651353
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC NameN,N'-bis(2-methylpentan-2-yl)hexanediamide
SMILESCCCC(C)(C)NC(=O)CCCCC(=O)NC(C)(C)CCC
InChIInChI=1S/C18H36N2O2/c1-7-13-17(3,4)19-15(21)11-9-10-12-16(22)20-18(5,6)14-8-2/h7-14H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyLGEJEQJNRAYNCY-UHFFFAOYSA-N
XLogP3.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylpentan-2-yl)hexanediamide?
The IUPAC name of N,N'-bis(2-methylpentan-2-yl)hexanediamide (CID 651353) is N,N'-bis(2-methylpentan-2-yl)hexanediamide.
What is the SMILES notation for N,N'-bis(2-methylpentan-2-yl)hexanediamide?
The canonical SMILES for N,N'-bis(2-methylpentan-2-yl)hexanediamide is CCCC(C)(C)NC(=O)CCCCC(=O)NC(C)(C)CCC.
What is the InChIKey of N,N'-bis(2-methylpentan-2-yl)hexanediamide?
The InChIKey is LGEJEQJNRAYNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-7-13-17(3,4)19-15(21)11-9-10-12-16(22)20-18(5,6)14-8-2/h7-14H2,1-6H3,(H,19,21)(H,20,22).
What are the key properties of N,N'-bis(2-methylpentan-2-yl)hexanediamide?
N,N'-bis(2-methylpentan-2-yl)hexanediamide has a molecular weight of 312.50 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylpentan-2-yl)hexanediamide is sourced from PubChem (CID 651353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).