N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide

C20H40N4O2+2 — CID 3145061

IUPACN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
SMILESC[N+]1(CCNC(=O)C(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1
InChIInChI=1S/C20H38N4O2/c1-23(13-7-3-4-8-14-23)17-11-21-19(25)20(26)22-12-18-24(2)15-9-5-6-10-16-24/h3-18H2,1-2H3/p+2
InChIKeyXEGPBSROWCCWHC-UHFFFAOYSA-P
MW368.57 g/mol
LogP1.26
Rot. Bonds6

About N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide

N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide (PubChem CID 3145061) has the molecular formula C20H40N4O2+2 and a molecular weight of 368.57 g/mol. Its IUPAC name is N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
PubChem CID3145061
Molecular FormulaC20H40N4O2+2
Molecular Weight368.57 g/mol
Exact Mass368.31
IUPAC NameN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
SMILESC[N+]1(CCNC(=O)C(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1
InChIInChI=1S/C20H38N4O2/c1-23(13-7-3-4-8-14-23)17-11-21-19(25)20(26)22-12-18-24(2)15-9-5-6-10-16-24/h3-18H2,1-2H3/p+2
InChIKeyXEGPBSROWCCWHC-UHFFFAOYSA-P
XLogP1.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide
CID 131666118
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
CID 3145059
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide
CID 3145060
N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide
CID 129181056
2-cyclohexyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]acetamide
CID 58599059
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
CID 3031616
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide
CID 135959653
methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
CID 5475250
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol iodide
CID 10539047
2-(1-methylazepan-1-ium-1-yl)acetohydrazide
CID 118946169

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide?
The IUPAC name of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide (CID 3145061) is N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide.
What is the SMILES notation for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide?
The canonical SMILES for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide is C[N+]1(CCNC(=O)C(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1.
What is the InChIKey of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide?
The InChIKey is XEGPBSROWCCWHC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H38N4O2/c1-23(13-7-3-4-8-14-23)17-11-21-19(25)20(26)22-12-18-24(2)15-9-5-6-10-16-24/h3-18H2,1-2H3/p+2.
What are the key properties of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide?
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide has a molecular weight of 368.57 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide is sourced from PubChem (CID 3145061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).