ethyl-[3-(methylamino)propyl]-oxoazanium

C6H15N2O+ — CID 91372741

IUPACethyl-[3-(methylamino)propyl]-oxoazanium
SMILESCC[N+](=O)CCCNC
InChIInChI=1S/C6H15N2O/c1-3-8(9)6-4-5-7-2/h7H,3-6H2,1-2H3/q+1
InChIKeyZVAAJUTVMIFQAV-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.39
Rot. Bonds5

About ethyl-[3-(methylamino)propyl]-oxoazanium

ethyl-[3-(methylamino)propyl]-oxoazanium (PubChem CID 91372741) has the molecular formula C6H15N2O+ and a molecular weight of 131.20 g/mol. Its IUPAC name is ethyl-[3-(methylamino)propyl]-oxoazanium.

Molecular Properties

Compound Nameethyl-[3-(methylamino)propyl]-oxoazanium
PubChem CID91372741
Molecular FormulaC6H15N2O+
Molecular Weight131.20 g/mol
Exact Mass131.12
IUPAC Nameethyl-[3-(methylamino)propyl]-oxoazanium
SMILESCC[N+](=O)CCCNC
InChIInChI=1S/C6H15N2O/c1-3-8(9)6-4-5-7-2/h7H,3-6H2,1-2H3/q+1
InChIKeyZVAAJUTVMIFQAV-UHFFFAOYSA-N
XLogP0.39
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[3-(methylamino)propyl]-oxoazanium?
The IUPAC name of ethyl-[3-(methylamino)propyl]-oxoazanium (CID 91372741) is ethyl-[3-(methylamino)propyl]-oxoazanium.
What is the SMILES notation for ethyl-[3-(methylamino)propyl]-oxoazanium?
The canonical SMILES for ethyl-[3-(methylamino)propyl]-oxoazanium is CC[N+](=O)CCCNC.
What is the InChIKey of ethyl-[3-(methylamino)propyl]-oxoazanium?
The InChIKey is ZVAAJUTVMIFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N2O/c1-3-8(9)6-4-5-7-2/h7H,3-6H2,1-2H3/q+1.
What are the key properties of ethyl-[3-(methylamino)propyl]-oxoazanium?
ethyl-[3-(methylamino)propyl]-oxoazanium has a molecular weight of 131.20 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-(methylamino)propyl]-oxoazanium is sourced from PubChem (CID 91372741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).