3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide

C12H26N5+3 — CID 21340618

IUPAC3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CCC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C12H25N5/c1-16-4-7-17(8-5-16,9-6-16)11-2-3-15(10-11)12(13)14/h11H,2-10H2,1H3,(H3,13,14)/q+2/p+1
InChIKeyODZFGORUSQBMTB-UHFFFAOYSA-O
MW240.37 g/mol
LogP-2.17
Rot. Bonds1

About 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide

3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide (PubChem CID 21340618) has the molecular formula C12H26N5+3 and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide
PubChem CID21340618
Molecular FormulaC12H26N5+3
Molecular Weight240.37 g/mol
Exact Mass240.22
IUPAC Name3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CCC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C12H25N5/c1-16-4-7-17(8-5-16,9-6-16)11-2-3-15(10-11)12(13)14/h11H,2-10H2,1H3,(H3,13,14)/q+2/p+1
InChIKeyODZFGORUSQBMTB-UHFFFAOYSA-O
XLogP-2.17
TPSA54.31 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
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 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide?
The IUPAC name of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide (CID 21340618) is 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide.
What is the SMILES notation for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide?
The canonical SMILES for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide is [H]/N=C(\N)[NH+]1CCC([N+]23CC[N+](C)(CC2)CC3)C1.
What is the InChIKey of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide?
The InChIKey is ODZFGORUSQBMTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25N5/c1-16-4-7-17(8-5-16,9-6-16)11-2-3-15(10-11)12(13)14/h11H,2-10H2,1H3,(H3,13,14)/q+2/p+1.
What are the key properties of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide?
3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide has a molecular weight of 240.37 g/mol, XLogP of -2.17, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pyrrolidin-1-ium-1-carboximidamide is sourced from PubChem (CID 21340618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).