2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine

C12H28N6+2 — CID 21340758

IUPAC2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine
SMILESC[N+]12CC[N+](CCNCCN=C(N)N)(CC1)CC2
InChIInChI=1S/C12H28N6/c1-17-6-9-18(10-7-17,11-8-17)5-4-15-2-3-16-12(13)14/h15H,2-11H2,1H3,(H4,13,14,16)/q+2
InChIKeyDVDZVSOQQPQYKK-UHFFFAOYSA-N
MW256.40 g/mol
LogP-1.86
Rot. Bonds6

About 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine

2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine (PubChem CID 21340758) has the molecular formula C12H28N6+2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine
PubChem CID21340758
Molecular FormulaC12H28N6+2
Molecular Weight256.40 g/mol
Exact Mass256.24
IUPAC Name2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine
SMILESC[N+]12CC[N+](CCNCCN=C(N)N)(CC1)CC2
InChIInChI=1S/C12H28N6/c1-17-6-9-18(10-7-17,11-8-17)5-4-15-2-3-16-12(13)14/h15H,2-11H2,1H3,(H4,13,14,16)/q+2
InChIKeyDVDZVSOQQPQYKK-UHFFFAOYSA-N
XLogP-1.86
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine?
The IUPAC name of 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine (CID 21340758) is 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine?
The canonical SMILES for 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine is C[N+]12CC[N+](CCNCCN=C(N)N)(CC1)CC2.
What is the InChIKey of 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine?
The InChIKey is DVDZVSOQQPQYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N6/c1-17-6-9-18(10-7-17,11-8-17)5-4-15-2-3-16-12(13)14/h15H,2-11H2,1H3,(H4,13,14,16)/q+2.
What are the key properties of 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine?
2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine has a molecular weight of 256.40 g/mol, XLogP of -1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine is sourced from PubChem (CID 21340758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).