1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

C11H21IN4 — CID 111721802

IUPAC1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCc1ccn(C)c1)N(C)C.I
InChIInChI=1S/C11H20N4.HI/c1-13(2)11(14(3)4)12-8-10-6-7-15(5)9-10;/h6-7,9H,8H2,1-5H3;1H
InChIKeyIXBXCDWZZNULAH-UHFFFAOYSA-N
MW336.22 g/mol
LogP1.62
Rot. Bonds2

About 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111721802) has the molecular formula C11H21IN4 and a molecular weight of 336.22 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111721802
Molecular FormulaC11H21IN4
Molecular Weight336.22 g/mol
Exact Mass336.08
IUPAC Name1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCc1ccn(C)c1)N(C)C.I
InChIInChI=1S/C11H20N4.HI/c1-13(2)11(14(3)4)12-8-10-6-7-15(5)9-10;/h6-7,9H,8H2,1-5H3;1H
InChIKeyIXBXCDWZZNULAH-UHFFFAOYSA-N
XLogP1.62
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
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 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 111721802) is 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is CN(C)C(=NCc1ccn(C)c1)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is IXBXCDWZZNULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4.HI/c1-13(2)11(14(3)4)12-8-10-6-7-15(5)9-10;/h6-7,9H,8H2,1-5H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 336.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111721802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).