[2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide

C30H64Br2N4O2 — CID 134141519

IUPAC[2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCNC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C30H62N4O2.2BrH/c1-7-9-11-13-15-17-19-21-23-31-29(35)27-33(3,4)25-26-34(5,6)28-30(36)32-24-22-20-18-16-14-12-10-8-2;;/h7-28H2,1-6H3;2*1H
InChIKeyJKYOAMDWCGITFK-UHFFFAOYSA-N
MW672.68 g/mol
LogP-0.34
Rot. Bonds25

About [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide

[2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide (PubChem CID 134141519) has the molecular formula C30H64Br2N4O2 and a molecular weight of 672.68 g/mol. Its IUPAC name is [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
PubChem CID134141519
Molecular FormulaC30H64Br2N4O2
Molecular Weight672.68 g/mol
Exact Mass670.34
IUPAC Name[2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCNC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C30H62N4O2.2BrH/c1-7-9-11-13-15-17-19-21-23-31-29(35)27-33(3,4)25-26-34(5,6)28-30(36)32-24-22-20-18-16-14-12-10-8-2;;/h7-28H2,1-6H3;2*1H
InChIKeyJKYOAMDWCGITFK-UHFFFAOYSA-N
XLogP-0.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.68
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
The IUPAC name of [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide (CID 134141519) is [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
The canonical SMILES for [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide is CCCCCCCCCCNC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
The InChIKey is JKYOAMDWCGITFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N4O2.2BrH/c1-7-9-11-13-15-17-19-21-23-31-29(35)27-33(3,4)25-26-34(5,6)28-30(36)32-24-22-20-18-16-14-12-10-8-2;;/h7-28H2,1-6H3;2*1H.
What are the key properties of [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
[2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide has a molecular weight of 672.68 g/mol, XLogP of -0.34, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(decylamino)-2-oxoethyl]-[2-[[2-(decylamino)-2-oxoethyl]-dimethylazaniumyl]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 134141519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).