dimethyl-[3-(prop-2-enoylamino)propyl]azanium

C8H17N2O+ — CID 18325530

IUPACdimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[NH+](C)C
InChIInChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)/p+1
InChIKeyADTJPOBHAXXXFS-UHFFFAOYSA-O
MW157.24 g/mol
LogP-1.18
Rot. Bonds5

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

dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 18325530) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID18325530
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[NH+](C)C
InChIInChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)/p+1
InChIKeyADTJPOBHAXXXFS-UHFFFAOYSA-O
XLogP-1.18
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 18325530) is dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[NH+](C)C.
What is the InChIKey of dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is ADTJPOBHAXXXFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)/p+1.
What are the key properties of dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
dimethyl-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 157.24 g/mol, XLogP of -1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 18325530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).