N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide

C30H58N2O6 — CID 123810221

IUPACN,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide
SMILESCC(CC=CCCCC(=O)NCCOCCO)CCCCC(C)CCCCCCC(=O)NCCOCCO
InChIInChI=1S/C30H58N2O6/c1-27(13-7-3-5-9-17-29(35)31-19-23-37-25-21-33)15-11-12-16-28(2)14-8-4-6-10-18-30(36)32-20-24-38-26-22-34/h3,7,27-28,33-34H,4-6,8-26H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyAQTAETSFZSEPRV-UHFFFAOYSA-N
MW542.80 g/mol
LogP4.53
Rot. Bonds28

About N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide

N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide (PubChem CID 123810221) has the molecular formula C30H58N2O6 and a molecular weight of 542.80 g/mol. Its IUPAC name is N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide.

Molecular Properties

Compound NameN,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide
PubChem CID123810221
Molecular FormulaC30H58N2O6
Molecular Weight542.80 g/mol
Exact Mass542.43
IUPAC NameN,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide
SMILESCC(CC=CCCCC(=O)NCCOCCO)CCCCC(C)CCCCCCC(=O)NCCOCCO
InChIInChI=1S/C30H58N2O6/c1-27(13-7-3-5-9-17-29(35)31-19-23-37-25-21-33)15-11-12-16-28(2)14-8-4-6-10-18-30(36)32-20-24-38-26-22-34/h3,7,27-28,33-34H,4-6,8-26H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyAQTAETSFZSEPRV-UHFFFAOYSA-N
XLogP4.53
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.80
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide?
The IUPAC name of N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide (CID 123810221) is N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide.
What is the SMILES notation for N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide?
The canonical SMILES for N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide is CC(CC=CCCCC(=O)NCCOCCO)CCCCC(C)CCCCCCC(=O)NCCOCCO.
What is the InChIKey of N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide?
The InChIKey is AQTAETSFZSEPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O6/c1-27(13-7-3-5-9-17-29(35)31-19-23-37-25-21-33)15-11-12-16-28(2)14-8-4-6-10-18-30(36)32-20-24-38-26-22-34/h3,7,27-28,33-34H,4-6,8-26H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide?
N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide has a molecular weight of 542.80 g/mol, XLogP of 4.53, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2-hydroxyethoxy)ethyl]-8,13-dimethylicos-5-enediamide is sourced from PubChem (CID 123810221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).