trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide

C9H19IN2O — CID 22247469

IUPACtrimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide
SMILESC=CC(=O)NCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H18N2O.HI/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H
InChIKeyPFTXCWNJFWPRTO-UHFFFAOYSA-N
MW298.17 g/mol
LogP-2.61
Rot. Bonds5

About trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide

trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide (PubChem CID 22247469) has the molecular formula C9H19IN2O and a molecular weight of 298.17 g/mol. Its IUPAC name is trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide
PubChem CID22247469
Molecular FormulaC9H19IN2O
Molecular Weight298.17 g/mol
Exact Mass298.05
IUPAC Nametrimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide
SMILESC=CC(=O)NCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H18N2O.HI/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H
InChIKeyPFTXCWNJFWPRTO-UHFFFAOYSA-N
XLogP-2.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide?
The IUPAC name of trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide (CID 22247469) is trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide is C=CC(=O)NCCC[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide?
The InChIKey is PFTXCWNJFWPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.HI/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H.
What are the key properties of trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide?
trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide has a molecular weight of 298.17 g/mol, XLogP of -2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(prop-2-enoylamino)propyl]azanium iodide is sourced from PubChem (CID 22247469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).