2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H39IN4O — CID 109382623

IUPAC2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C18H38N4O.HI/c1-7-19-18(21(6)13-17-9-12-23-14-17)20-10-8-11-22(15(2)3)16(4)5;/h15-17H,7-14H2,1-6H3,(H,19,20);1H
InChIKeySFCGWNLLEFYQSK-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.05
Rot. Bonds9

About 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382623) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382623
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C18H38N4O.HI/c1-7-19-18(21(6)13-17-9-12-23-14-17)20-10-8-11-22(15(2)3)16(4)5;/h15-17H,7-14H2,1-6H3,(H,19,20);1H
InChIKeySFCGWNLLEFYQSK-UHFFFAOYSA-N
XLogP3.05
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382623) is 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is SFCGWNLLEFYQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-7-19-18(21(6)13-17-9-12-23-14-17)20-10-8-11-22(15(2)3)16(4)5;/h15-17H,7-14H2,1-6H3,(H,19,20);1H.
What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).