3-aminopropyl-methyl-dinitrosoazanium

C4H11N4O2+ — CID 163483671

IUPAC3-aminopropyl-methyl-dinitrosoazanium
SMILESC[N+](CCCN)(N=O)N=O
InChIInChI=1S/C4H11N4O2/c1-8(6-9,7-10)4-2-3-5/h2-5H2,1H3/q+1
InChIKeyXHYUVTCKZRRKGI-UHFFFAOYSA-N
MW147.16 g/mol
LogP0.14
Rot. Bonds5

About 3-aminopropyl-methyl-dinitrosoazanium

3-aminopropyl-methyl-dinitrosoazanium (PubChem CID 163483671) has the molecular formula C4H11N4O2+ and a molecular weight of 147.16 g/mol. Its IUPAC name is 3-aminopropyl-methyl-dinitrosoazanium.

Molecular Properties

Compound Name3-aminopropyl-methyl-dinitrosoazanium
PubChem CID163483671
Molecular FormulaC4H11N4O2+
Molecular Weight147.16 g/mol
Exact Mass147.09
IUPAC Name3-aminopropyl-methyl-dinitrosoazanium
SMILESC[N+](CCCN)(N=O)N=O
InChIInChI=1S/C4H11N4O2/c1-8(6-9,7-10)4-2-3-5/h2-5H2,1H3/q+1
InChIKeyXHYUVTCKZRRKGI-UHFFFAOYSA-N
XLogP0.14
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium
CID 140942989
3-aminopropyl(trimethyl)azanium;hydrochloride
CID 173485800
bis(3-aminopropyl)-dimethylazanium;chloride;dihydrochloride
CID 86656190
17-aminoheptadecyl(trimethyl)azanium
CID 155769924
19-aminononadecyl(trimethyl)azanium
CID 155769982
14-aminotetradecyl(trimethyl)azanium
CID 155769967
15-aminopentadecyl(trimethyl)azanium
CID 155769921
3-aminopropyl-heptadecyl-dimethylazanium
CID 142713048
3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195
3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 140851931
3-aminopropyl-(carboxymethylamino)-dimethylazanium
CID 23042582

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-methyl-dinitrosoazanium?
The IUPAC name of 3-aminopropyl-methyl-dinitrosoazanium (CID 163483671) is 3-aminopropyl-methyl-dinitrosoazanium.
What is the SMILES notation for 3-aminopropyl-methyl-dinitrosoazanium?
The canonical SMILES for 3-aminopropyl-methyl-dinitrosoazanium is C[N+](CCCN)(N=O)N=O.
What is the InChIKey of 3-aminopropyl-methyl-dinitrosoazanium?
The InChIKey is XHYUVTCKZRRKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N4O2/c1-8(6-9,7-10)4-2-3-5/h2-5H2,1H3/q+1.
What are the key properties of 3-aminopropyl-methyl-dinitrosoazanium?
3-aminopropyl-methyl-dinitrosoazanium has a molecular weight of 147.16 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-methyl-dinitrosoazanium is sourced from PubChem (CID 163483671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).