imino-methyl-pent-3-enylazanium

C6H13N2+ — CID 123769855

IUPACimino-methyl-pent-3-enylazanium
SMILES[H]/N=[N+](\C)CCC=CC
InChIInChI=1S/C6H13N2/c1-3-4-5-6-8(2)7/h3-4,7H,5-6H2,1-2H3/q+1/b4-3?,8-7+
InChIKeyQYXHLEZKLFOECL-YCZBXKBJSA-N
MW113.18 g/mol
LogP1.63
Rot. Bonds3

About imino-methyl-pent-3-enylazanium

imino-methyl-pent-3-enylazanium (PubChem CID 123769855) has the molecular formula C6H13N2+ and a molecular weight of 113.18 g/mol. Its IUPAC name is imino-methyl-pent-3-enylazanium.

Molecular Properties

Compound Nameimino-methyl-pent-3-enylazanium
PubChem CID123769855
Molecular FormulaC6H13N2+
Molecular Weight113.18 g/mol
Exact Mass113.11
IUPAC Nameimino-methyl-pent-3-enylazanium
SMILES[H]/N=[N+](\C)CCC=CC
InChIInChI=1S/C6H13N2/c1-3-4-5-6-8(2)7/h3-4,7H,5-6H2,1-2H3/q+1/b4-3?,8-7+
InChIKeyQYXHLEZKLFOECL-YCZBXKBJSA-N
XLogP1.63
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-pent-3-enylazanium?
The IUPAC name of imino-methyl-pent-3-enylazanium (CID 123769855) is imino-methyl-pent-3-enylazanium.
What is the SMILES notation for imino-methyl-pent-3-enylazanium?
The canonical SMILES for imino-methyl-pent-3-enylazanium is [H]/N=[N+](\C)CCC=CC.
What is the InChIKey of imino-methyl-pent-3-enylazanium?
The InChIKey is QYXHLEZKLFOECL-YCZBXKBJSA-N. The full InChI is InChI=1S/C6H13N2/c1-3-4-5-6-8(2)7/h3-4,7H,5-6H2,1-2H3/q+1/b4-3?,8-7+.
What are the key properties of imino-methyl-pent-3-enylazanium?
imino-methyl-pent-3-enylazanium has a molecular weight of 113.18 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-pent-3-enylazanium is sourced from PubChem (CID 123769855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).