bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium

C48H102N6+2 — CID 11073029

IUPACbis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium
SMILESCCCCN(CCCC)C(N(CCCC)CCCC)=[N+](CCCC)CCCCCC[N+](CCCC)=C(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C48H102N6/c1-11-21-35-49(36-22-12-2)47(50(37-23-13-3)38-24-14-4)53(43-29-19-9)45-33-31-32-34-46-54(44-30-20-10)48(51(39-25-15-5)40-26-16-6)52(41-27-17-7)42-28-18-8/h11-46H2,1-10H3/q+2
InChIKeyLRRNJPHLAMHMAA-UHFFFAOYSA-N
MW763.39 g/mol
LogP12.49
Rot. Bonds37

About bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium

bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium (PubChem CID 11073029) has the molecular formula C48H102N6+2 and a molecular weight of 763.39 g/mol. Its IUPAC name is bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium.

Molecular Properties

Compound Namebis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium
PubChem CID11073029
Molecular FormulaC48H102N6+2
Molecular Weight763.39 g/mol
Exact Mass762.82
IUPAC Namebis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium
SMILESCCCCN(CCCC)C(N(CCCC)CCCC)=[N+](CCCC)CCCCCC[N+](CCCC)=C(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C48H102N6/c1-11-21-35-49(36-22-12-2)47(50(37-23-13-3)38-24-14-4)53(43-29-19-9)45-33-31-32-34-46-54(44-30-20-10)48(51(39-25-15-5)40-26-16-6)52(41-27-17-7)42-28-18-8/h11-46H2,1-10H3/q+2
InChIKeyLRRNJPHLAMHMAA-UHFFFAOYSA-N
XLogP12.49
TPSA18.98 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.39
LogP ≤ 512.49
H-Bond Donors ≤ 50
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

1-(dihexylamino)ethylidene-dihexylazanium
CID 23311458
[dimethylamino-(dioctylamino)methylidene]-dimethylazanium
CID 13127883
N-butyl-N-heptylacetamide
CID 91713167
CID 177477585
CID 177477585
1-butyl-1-dodecylurea
CID 168918855
6-(dibutylamino)hexan-1-ol
CID 22218557
N,N-dibutylpropanethioamide
CID 45118577
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
8-[butyl(8-hydroxyoctyl)amino]octan-1-ol
CID 139645633
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
N,N,N',N'-tetrahexyloxamide
CID 6424911

Frequently Asked Questions

What is the IUPAC name of bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium?
The IUPAC name of bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium (CID 11073029) is bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium.
What is the SMILES notation for bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium?
The canonical SMILES for bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium is CCCCN(CCCC)C(N(CCCC)CCCC)=[N+](CCCC)CCCCCC[N+](CCCC)=C(N(CCCC)CCCC)N(CCCC)CCCC.
What is the InChIKey of bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium?
The InChIKey is LRRNJPHLAMHMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N6/c1-11-21-35-49(36-22-12-2)47(50(37-23-13-3)38-24-14-4)53(43-29-19-9)45-33-31-32-34-46-54(44-30-20-10)48(51(39-25-15-5)40-26-16-6)52(41-27-17-7)42-28-18-8/h11-46H2,1-10H3/q+2.
What are the key properties of bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium?
bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium has a molecular weight of 763.39 g/mol, XLogP of 12.49, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutylamino)methylidene-[6-[bis(dibutylamino)methylidene-butylazaniumyl]hexyl]-butylazanium is sourced from PubChem (CID 11073029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).