bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide

C26H64Br4N12 — CID 139059817

IUPACbis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide
SMILESCN(C)C(NCCCNC(N(C)C)=[N+](C)C)=[N+](C)C.CN(C)C(NCCCNC(N(C)C)=[N+](C)C)=[N+](C)C.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/2C13H30N6.4BrH/c2*1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;;/h2*9-11H2,1-8H3;4*1H
InChIKeyVNRNNRIOWSRQGG-UHFFFAOYSA-N
MW864.50 g/mol
LogP-14.11
Rot. Bonds8

About bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide

bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide (PubChem CID 139059817) has the molecular formula C26H64Br4N12 and a molecular weight of 864.50 g/mol. Its IUPAC name is bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide.

Molecular Properties

Compound Namebis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide
PubChem CID139059817
Molecular FormulaC26H64Br4N12
Molecular Weight864.50 g/mol
Exact Mass860.21
IUPAC Namebis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide
SMILESCN(C)C(NCCCNC(N(C)C)=[N+](C)C)=[N+](C)C.CN(C)C(NCCCNC(N(C)C)=[N+](C)C)=[N+](C)C.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/2C13H30N6.4BrH/c2*1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;;/h2*9-11H2,1-8H3;4*1H
InChIKeyVNRNNRIOWSRQGG-UHFFFAOYSA-N
XLogP-14.11
TPSA73.12 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500864.50
LogP ≤ 5-14.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[dimethylamino-(2-methoxyethylamino)methylidene]-dimethylazanium
CID 20688133
2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethyl-trimethylazanium
CID 139048098
[dimethylamino(ethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 131729405
[[2-[2-[2-[bis(dimethylamino)methylideneamino]ethoxy]ethoxy]ethylamino]-(dimethylamino)methylidene]-dimethylazanium
CID 23154813
3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)
CID 139085336
[dimethylamino(methylamino)methylidene]-dimethylazanium;propanoate
CID 155716428
3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea
CID 24741614
[[ethyl(methyl)amino]-(methylamino)methylidene]-dimethylazanium
CID 87811243
[bromo(dimethylamino)methylidene]-dimethylazanium bromide
CID 12638401
N-[3-(ethanethioylamino)propyl]ethanethioamide
CID 86234724
N-(3-acetamidopropyl)acetamide
CID 5147555
[butylamino(methylamino)methylidene]-dimethylazanium chloride
CID 172757722

Frequently Asked Questions

What is the IUPAC name of bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide?
The IUPAC name of bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide (CID 139059817) is bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide.
What is the SMILES notation for bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide?
The canonical SMILES for bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide is CN(C)C(NCCCNC(N(C)C)=[N+](C)C)=[N+](C)C.CN(C)C(NCCCNC(N(C)C)=[N+](C)C)=[N+](C)C.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide?
The InChIKey is VNRNNRIOWSRQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H30N6.4BrH/c2*1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;;/h2*9-11H2,1-8H3;4*1H.
What are the key properties of bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide?
bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide has a molecular weight of 864.50 g/mol, XLogP of -14.11, 8 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis([dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium);tetrabromide is sourced from PubChem (CID 139059817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).