dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium

C12H21N2O3+ — CID 118143542

IUPACdimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium
SMILESC=CC(=O)O[N+](C)(C)CCCNC(=O)C(=C)C
InChIInChI=1S/C12H20N2O3/c1-6-11(15)17-14(4,5)9-7-8-13-12(16)10(2)3/h6H,1-2,7-9H2,3-5H3/p+1
InChIKeyCFCYKPJNVPSTNB-UHFFFAOYSA-O
MW241.31 g/mol
LogP0.79
Rot. Bonds7

About dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium

dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium (PubChem CID 118143542) has the molecular formula C12H21N2O3+ and a molecular weight of 241.31 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium
PubChem CID118143542
Molecular FormulaC12H21N2O3+
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium
SMILESC=CC(=O)O[N+](C)(C)CCCNC(=O)C(=C)C
InChIInChI=1S/C12H20N2O3/c1-6-11(15)17-14(4,5)9-7-8-13-12(16)10(2)3/h6H,1-2,7-9H2,3-5H3/p+1
InChIKeyCFCYKPJNVPSTNB-UHFFFAOYSA-O
XLogP0.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium (CID 118143542) is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium is C=CC(=O)O[N+](C)(C)CCCNC(=O)C(=C)C.
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium?
The InChIKey is CFCYKPJNVPSTNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O3/c1-6-11(15)17-14(4,5)9-7-8-13-12(16)10(2)3/h6H,1-2,7-9H2,3-5H3/p+1.
What are the key properties of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium?
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium has a molecular weight of 241.31 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-prop-2-enoyloxyazanium is sourced from PubChem (CID 118143542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).