1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide

C12H29IN4 — CID 110919953

IUPAC1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(C)N(CC)CC.I
InChIInChI=1S/C12H28N4.HI/c1-6-10(4)15-12(13)14-9-11(5)16(7-2)8-3;/h10-11H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyXCPMNDSMQNAUQJ-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.04
Rot. Bonds7

About 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide

1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide (PubChem CID 110919953) has the molecular formula C12H29IN4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide
PubChem CID110919953
Molecular FormulaC12H29IN4
Molecular Weight356.30 g/mol
Exact Mass356.14
IUPAC Name1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(C)N(CC)CC.I
InChIInChI=1S/C12H28N4.HI/c1-6-10(4)15-12(13)14-9-11(5)16(7-2)8-3;/h10-11H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyXCPMNDSMQNAUQJ-UHFFFAOYSA-N
XLogP2.04
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
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-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide (CID 110919953) is 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CC(C)N(CC)CC.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide?
The InChIKey is XCPMNDSMQNAUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4.HI/c1-6-10(4)15-12(13)14-9-11(5)16(7-2)8-3;/h10-11H,6-9H2,1-5H3,(H3,13,14,15);1H.
What are the key properties of 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide?
1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide has a molecular weight of 356.30 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110919953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).