2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C12H26IN3O2 — CID 119955541

IUPAC2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCC1(CO)CCOCC1)N(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-14(2)11(15(3)4)13-9-12(10-16)5-7-17-8-6-12;/h16H,5-10H2,1-4H3;1H
InChIKeyBZGGXABTJULSOE-UHFFFAOYSA-N
MW371.26 g/mol
LogP0.87
Rot. Bonds3

About 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 119955541) has the molecular formula C12H26IN3O2 and a molecular weight of 371.26 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID119955541
Molecular FormulaC12H26IN3O2
Molecular Weight371.26 g/mol
Exact Mass371.11
IUPAC Name2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCC1(CO)CCOCC1)N(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-14(2)11(15(3)4)13-9-12(10-16)5-7-17-8-6-12;/h16H,5-10H2,1-4H3;1H
InChIKeyBZGGXABTJULSOE-UHFFFAOYSA-N
XLogP0.87
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 119955541) is 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCC1(CO)CCOCC1)N(C)C.I.
What is the InChIKey of 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is BZGGXABTJULSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.HI/c1-14(2)11(15(3)4)13-9-12(10-16)5-7-17-8-6-12;/h16H,5-10H2,1-4H3;1H.
What are the key properties of 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 371.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 119955541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).