2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine

C13H30N6+2 — CID 21340638

IUPAC2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine
SMILESC[N+]12CC[N+](CCNCCCN=C(N)N)(CC1)CC2
InChIInChI=1S/C13H30N6/c1-18-7-10-19(11-8-18,12-9-18)6-5-16-3-2-4-17-13(14)15/h16H,2-12H2,1H3,(H4,14,15,17)/q+2
InChIKeyPULPVKZLNUOVRZ-UHFFFAOYSA-N
MW270.42 g/mol
LogP-1.47
Rot. Bonds7

About 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine

2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine (PubChem CID 21340638) has the molecular formula C13H30N6+2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine
PubChem CID21340638
Molecular FormulaC13H30N6+2
Molecular Weight270.42 g/mol
Exact Mass270.25
IUPAC Name2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine
SMILESC[N+]12CC[N+](CCNCCCN=C(N)N)(CC1)CC2
InChIInChI=1S/C13H30N6/c1-18-7-10-19(11-8-18,12-9-18)6-5-16-3-2-4-17-13(14)15/h16H,2-12H2,1H3,(H4,14,15,17)/q+2
InChIKeyPULPVKZLNUOVRZ-UHFFFAOYSA-N
XLogP-1.47
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 5-1.47
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-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine?
The IUPAC name of 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine (CID 21340638) is 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine is C[N+]12CC[N+](CCNCCCN=C(N)N)(CC1)CC2.
What is the InChIKey of 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine?
The InChIKey is PULPVKZLNUOVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N6/c1-18-7-10-19(11-8-18,12-9-18)6-5-16-3-2-4-17-13(14)15/h16H,2-12H2,1H3,(H4,14,15,17)/q+2.
What are the key properties of 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine?
2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine has a molecular weight of 270.42 g/mol, XLogP of -1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine is sourced from PubChem (CID 21340638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).