2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine

C22H46N8O2Sn — CID 172917922

IUPAC2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(CCN=C(N)N)no1.NC(N)=NCC/C=N/O
InChIInChI=1S/C6H9N4O.C4H10N4O.3C4H9.Sn/c7-6(8)9-3-1-5-2-4-11-10-5;5-4(6)7-2-1-3-8-9;3*1-3-4-2;/h2H,1,3H2,(H4,7,8,9);3,9H,1-2H2,(H4,5,6,7);3*1,3-4H2,2H3;/b;8-3+;;;;
InChIKeyCJWMQXIUVKBTJA-HNTQHGQUSA-N
MW573.38 g/mol
LogP2.66
Rot. Bonds16

About 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine

2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine (PubChem CID 172917922) has the molecular formula C22H46N8O2Sn and a molecular weight of 573.38 g/mol. Its IUPAC name is 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine
PubChem CID172917922
Molecular FormulaC22H46N8O2Sn
Molecular Weight573.38 g/mol
Exact Mass574.28
IUPAC Name2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(CCN=C(N)N)no1.NC(N)=NCC/C=N/O
InChIInChI=1S/C6H9N4O.C4H10N4O.3C4H9.Sn/c7-6(8)9-3-1-5-2-4-11-10-5;5-4(6)7-2-1-3-8-9;3*1-3-4-2;/h2H,1,3H2,(H4,7,8,9);3,9H,1-2H2,(H4,5,6,7);3*1,3-4H2,2H3;/b;8-3+;;;;
InChIKeyCJWMQXIUVKBTJA-HNTQHGQUSA-N
XLogP2.66
TPSA187.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.38
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine
CID 140619507
2-(3-hydroxyiminopropyl)guanidine
CID 86698933
3-butyl-5-methyl-1,2-oxazole
CID 19872036
3-propyl-1,2-oxazole-5-carboxamide
CID 45117964
(NE)-N-[(3-propyl-1,2-oxazol-5-yl)methylidene]hydroxylamine
CID 135451131
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine
CID 152843735
tert-butyl-dimethyl-[(2-tributylstannyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxy]silane
CID 59889267
3-octyl-1,2-oxazol-5-amine
CID 65427877
(3-butyl-1,2-oxazol-5-yl)methanol
CID 12045691
2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine
CID 110935522
ethane;2-methyl-3H-pyrrole;2-propylguanidine
CID 159963650

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine (CID 172917922) is 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine is CCCC[Sn](CCCC)(CCCC)c1cc(CCN=C(N)N)no1.NC(N)=NCC/C=N/O.
What is the InChIKey of 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine?
The InChIKey is CJWMQXIUVKBTJA-HNTQHGQUSA-N. The full InChI is InChI=1S/C6H9N4O.C4H10N4O.3C4H9.Sn/c7-6(8)9-3-1-5-2-4-11-10-5;5-4(6)7-2-1-3-8-9;3*1-3-4-2;/h2H,1,3H2,(H4,7,8,9);3,9H,1-2H2,(H4,5,6,7);3*1,3-4H2,2H3;/b;8-3+;;;;.
What are the key properties of 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine?
2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine has a molecular weight of 573.38 g/mol, XLogP of 2.66, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-hydroxyiminopropyl]guanidine;2-[2-(5-tributylstannyl-1,2-oxazol-3-yl)ethyl]guanidine is sourced from PubChem (CID 172917922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).