diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium

C11H26N5+3 — CID 135597378

IUPACdiaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium
SMILESCC(C[NH+]=C(N)N)[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C11H25N5/c1-10(9-14-11(12)13)16-6-3-15(2,4-7-16)5-8-16/h10H,3-9H2,1-2H3,(H4,12,13,14)/q+2/p+1
InChIKeyLZFNOTMIODYTRM-UHFFFAOYSA-O
MW228.36 g/mol
LogP-2.98
Rot. Bonds3

About diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium

diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium (PubChem CID 135597378) has the molecular formula C11H26N5+3 and a molecular weight of 228.36 g/mol. Its IUPAC name is diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium
PubChem CID135597378
Molecular FormulaC11H26N5+3
Molecular Weight228.36 g/mol
Exact Mass228.22
IUPAC Namediaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium
SMILESCC(C[NH+]=C(N)N)[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C11H25N5/c1-10(9-14-11(12)13)16-6-3-15(2,4-7-16)5-8-16/h10H,3-9H2,1-2H3,(H4,12,13,14)/q+2/p+1
InChIKeyLZFNOTMIODYTRM-UHFFFAOYSA-O
XLogP-2.98
TPSA66.01 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 5-2.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium?
The IUPAC name of diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium (CID 135597378) is diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium.
What is the SMILES notation for diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium?
The canonical SMILES for diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium is CC(C[NH+]=C(N)N)[N+]12CC[N+](C)(CC1)CC2.
What is the InChIKey of diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium?
The InChIKey is LZFNOTMIODYTRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25N5/c1-10(9-14-11(12)13)16-6-3-15(2,4-7-16)5-8-16/h10H,3-9H2,1-2H3,(H4,12,13,14)/q+2/p+1.
What are the key properties of diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium?
diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium has a molecular weight of 228.36 g/mol, XLogP of -2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]azanium is sourced from PubChem (CID 135597378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).