ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium

C10H18NO2+ — CID 87840576

IUPACethoxycarbonyl-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)C(=O)OCC
InChIInChI=1S/C10H18NO2/c1-5-8-11(4,9-6-2)10(12)13-7-3/h5-6H,1-2,7-9H2,3-4H3/q+1
InChIKeyHJZQHHRXPIBMGU-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.96
Rot. Bonds5

About ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium

ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium (PubChem CID 87840576) has the molecular formula C10H18NO2+ and a molecular weight of 184.26 g/mol. Its IUPAC name is ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Nameethoxycarbonyl-methyl-bis(prop-2-enyl)azanium
PubChem CID87840576
Molecular FormulaC10H18NO2+
Molecular Weight184.26 g/mol
Exact Mass184.13
IUPAC Nameethoxycarbonyl-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)C(=O)OCC
InChIInChI=1S/C10H18NO2/c1-5-8-11(4,9-6-2)10(12)13-7-3/h5-6H,1-2,7-9H2,3-4H3/q+1
InChIKeyHJZQHHRXPIBMGU-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium?
The IUPAC name of ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium (CID 87840576) is ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium?
The canonical SMILES for ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium is C=CC[N+](C)(CC=C)C(=O)OCC.
What is the InChIKey of ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium?
The InChIKey is HJZQHHRXPIBMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO2/c1-5-8-11(4,9-6-2)10(12)13-7-3/h5-6H,1-2,7-9H2,3-4H3/q+1.
What are the key properties of ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium?
ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium has a molecular weight of 184.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 87840576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).