1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C13H29IN4 — CID 111055102

IUPAC1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(C/N=C(\N)N(CC)CC)N1CCCC1.I
InChIInChI=1S/C13H28N4.HI/c1-4-12(17-9-7-8-10-17)11-15-13(14)16(5-2)6-3;/h12H,4-11H2,1-3H3,(H2,14,15);1H
InChIKeyUBHHZMZFSOJMDP-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.14
Rot. Bonds6

About 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111055102) has the molecular formula C13H29IN4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111055102
Molecular FormulaC13H29IN4
Molecular Weight368.31 g/mol
Exact Mass368.14
IUPAC Name1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(C/N=C(\N)N(CC)CC)N1CCCC1.I
InChIInChI=1S/C13H28N4.HI/c1-4-12(17-9-7-8-10-17)11-15-13(14)16(5-2)6-3;/h12H,4-11H2,1-3H3,(H2,14,15);1H
InChIKeyUBHHZMZFSOJMDP-UHFFFAOYSA-N
XLogP2.14
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111055102) is 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCC(C/N=C(\N)N(CC)CC)N1CCCC1.I.
What is the InChIKey of 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is UBHHZMZFSOJMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4.HI/c1-4-12(17-9-7-8-10-17)11-15-13(14)16(5-2)6-3;/h12H,4-11H2,1-3H3,(H2,14,15);1H.
What are the key properties of 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 368.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111055102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).