3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium

C9H22N3O+ — CID 135191247

IUPAC3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium
SMILESCCNCCC[N+](C)(C)CCN=O
InChIInChI=1S/C9H22N3O/c1-4-10-6-5-8-12(2,3)9-7-11-13/h10H,4-9H2,1-3H3/q+1
InChIKeyIJTXFXCLOMCTBW-UHFFFAOYSA-N
MW188.29 g/mol
LogP0.83
Rot. Bonds8

About 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium

3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium (PubChem CID 135191247) has the molecular formula C9H22N3O+ and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium.

Molecular Properties

Compound Name3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium
PubChem CID135191247
Molecular FormulaC9H22N3O+
Molecular Weight188.29 g/mol
Exact Mass188.18
IUPAC Name3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium
SMILESCCNCCC[N+](C)(C)CCN=O
InChIInChI=1S/C9H22N3O/c1-4-10-6-5-8-12(2,3)9-7-11-13/h10H,4-9H2,1-3H3/q+1
InChIKeyIJTXFXCLOMCTBW-UHFFFAOYSA-N
XLogP0.83
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium?
The IUPAC name of 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium (CID 135191247) is 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium.
What is the SMILES notation for 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium?
The canonical SMILES for 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium is CCNCCC[N+](C)(C)CCN=O.
What is the InChIKey of 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium?
The InChIKey is IJTXFXCLOMCTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N3O/c1-4-10-6-5-8-12(2,3)9-7-11-13/h10H,4-9H2,1-3H3/q+1.
What are the key properties of 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium?
3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium has a molecular weight of 188.29 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium is sourced from PubChem (CID 135191247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).