trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium

C8H18N3O+ — CID 174542522

IUPACtrimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
SMILESC=CC(=O)NCCN[N+](C)(C)C
InChIInChI=1S/C8H17N3O/c1-5-8(12)9-6-7-10-11(2,3)4/h5,10H,1,6-7H2,2-4H3/p+1
InChIKeyJMDXJXFESVTPFZ-UHFFFAOYSA-O
MW172.25 g/mol
LogP-0.50
Rot. Bonds5

About trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium

trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium (PubChem CID 174542522) has the molecular formula C8H18N3O+ and a molecular weight of 172.25 g/mol. Its IUPAC name is trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
PubChem CID174542522
Molecular FormulaC8H18N3O+
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Nametrimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
SMILESC=CC(=O)NCCN[N+](C)(C)C
InChIInChI=1S/C8H17N3O/c1-5-8(12)9-6-7-10-11(2,3)4/h5,10H,1,6-7H2,2-4H3/p+1
InChIKeyJMDXJXFESVTPFZ-UHFFFAOYSA-O
XLogP-0.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;propane
CID 144591761
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
N-[2-(dimethylamino)ethyl]prop-2-enamide;molecular hydrogen
CID 176682975
[2-(2-aminoethylamino)ethylamino]-trimethylazanium;prop-2-enamide
CID 174382567
methane;trimethyl-[(prop-2-enoylamino)methyl]azanium;hydrochloride
CID 161490642
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-[2-[[(E)-ethylidenecarbamoyl]amino]ethyl]prop-2-enamide
CID 141139350
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium?
The IUPAC name of trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium (CID 174542522) is trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium.
What is the SMILES notation for trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium?
The canonical SMILES for trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium is C=CC(=O)NCCN[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium?
The InChIKey is JMDXJXFESVTPFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3O/c1-5-8(12)9-6-7-10-11(2,3)4/h5,10H,1,6-7H2,2-4H3/p+1.
What are the key properties of trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium?
trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium has a molecular weight of 172.25 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium is sourced from PubChem (CID 174542522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).