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

C11H25N5+2 — CID 54060298

IUPAC2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine
SMILESC[C@@H](CN=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/t10-,15?,16?/m0/s1
InChIKeyLZFNOTMIODYTRM-CXPKIZLGSA-N
MW227.36 g/mol
LogP-1.06
Rot. Bonds3

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

2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine (PubChem CID 54060298) has the molecular formula C11H25N5+2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine
PubChem CID54060298
Molecular FormulaC11H25N5+2
Molecular Weight227.36 g/mol
Exact Mass227.21
IUPAC Name2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine
SMILESC[C@@H](CN=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/t10-,15?,16?/m0/s1
InChIKeyLZFNOTMIODYTRM-CXPKIZLGSA-N
XLogP-1.06
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine?
The IUPAC name of 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine (CID 54060298) is 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine is C[C@@H](CN=C(N)N)[N+]12CC[N+](C)(CC1)CC2.
What is the InChIKey of 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine?
The InChIKey is LZFNOTMIODYTRM-CXPKIZLGSA-N. 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/t10-,15?,16?/m0/s1.
What are the key properties of 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine?
2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine has a molecular weight of 227.36 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]guanidine is sourced from PubChem (CID 54060298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).