(Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium

C6H16N4O2 — CID 135518410

IUPAC(Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium
SMILESCC(C)N(CCC[NH3+])/[N+]([O-])=N/[O-]
InChIInChI=1S/C6H16N4O2/c1-6(2)9(5-3-4-7)10(12)8-11/h6,11H,3-5,7H2,1-2H3/b10-8-
InChIKeyMTIRIKBRVALRPJ-NTMALXAHSA-N
MW176.22 g/mol
LogP-0.30
Rot. Bonds5

About (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium

(Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium (PubChem CID 135518410) has the molecular formula C6H16N4O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium.

Molecular Properties

Compound Name(Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium
PubChem CID135518410
Molecular FormulaC6H16N4O2
Molecular Weight176.22 g/mol
Exact Mass176.13
IUPAC Name(Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium
SMILESCC(C)N(CCC[NH3+])/[N+]([O-])=N/[O-]
InChIInChI=1S/C6H16N4O2/c1-6(2)9(5-3-4-7)10(12)8-11/h6,11H,3-5,7H2,1-2H3/b10-8-
InChIKeyMTIRIKBRVALRPJ-NTMALXAHSA-N
XLogP-0.30
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-oxido-oxidoimino-[3-(propan-2-ylamino)propyl-propylamino]azanium
CID 153278840
sodium;[ethyl(propan-2-yl)amino]-hydroxyimino-oxidoazanium;hydride
CID 173036497
4-methylpentylazanium
CID 22348722
(Z)-oxido-oxidoimino-[1-[(Z)-oxido(oxidoimino)azaniumyl]ethyl]azanium
CID 135438450
3-[3-azaniumylpropyl-[3-[3-[bis(3-azaniumylpropyl)amino]propyl-[3-[3-[bis[3-[bis(3-azaniumylpropyl)amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[bis(3-azaniumylpropyl)amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]amino]propylazanium
CID 102469282
3-(dimethylamino)propylazanium iodide
CID 172788756
[1-[methyl(propan-2-yl)amino]cyclopropyl]methanol;hydrochloride
CID 90101625
N,N-diethyl-1-nitroethanamine
CID 22278012
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol
CID 114988516
dodecylazanium;propane-1-sulfonate
CID 161057957

Frequently Asked Questions

What is the IUPAC name of (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium?
The IUPAC name of (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium (CID 135518410) is (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium.
What is the SMILES notation for (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium?
The canonical SMILES for (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium is CC(C)N(CCC[NH3+])/[N+]([O-])=N/[O-].
What is the InChIKey of (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium?
The InChIKey is MTIRIKBRVALRPJ-NTMALXAHSA-N. The full InChI is InChI=1S/C6H16N4O2/c1-6(2)9(5-3-4-7)10(12)8-11/h6,11H,3-5,7H2,1-2H3/b10-8-.
What are the key properties of (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium?
(Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium has a molecular weight of 176.22 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-azaniumylpropyl(propan-2-yl)amino]-oxido-oxidoiminoazanium is sourced from PubChem (CID 135518410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).