methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium

C17H33N4O2+ — CID 123889341

IUPACmethyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium
SMILESC=CC(=O)NCCNCCC[N+](C)(CCC)CCNC(=O)C=C
InChIInChI=1S/C17H32N4O2/c1-5-13-21(4,15-12-20-17(23)7-3)14-8-9-18-10-11-19-16(22)6-2/h6-7,18H,2-3,5,8-15H2,1,4H3,(H-,19,20,22,23)/p+1
InChIKeyWUTMIRFZSCLJGV-UHFFFAOYSA-O
MW325.48 g/mol
LogP0.43
Rot. Bonds14

About methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium

methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium (PubChem CID 123889341) has the molecular formula C17H33N4O2+ and a molecular weight of 325.48 g/mol. Its IUPAC name is methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium.

Molecular Properties

Compound Namemethyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium
PubChem CID123889341
Molecular FormulaC17H33N4O2+
Molecular Weight325.48 g/mol
Exact Mass325.26
IUPAC Namemethyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium
SMILESC=CC(=O)NCCNCCC[N+](C)(CCC)CCNC(=O)C=C
InChIInChI=1S/C17H32N4O2/c1-5-13-21(4,15-12-20-17(23)7-3)14-8-9-18-10-11-19-16(22)6-2/h6-7,18H,2-3,5,8-15H2,1,4H3,(H-,19,20,22,23)/p+1
InChIKeyWUTMIRFZSCLJGV-UHFFFAOYSA-O
XLogP0.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 50.43
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide
CID 175049949
N-[4-(propylamino)butyl]prop-2-enamide
CID 87503940
N-butylbutan-1-amine;N-propylprop-2-enamide
CID 22596638
N-[3-(hexylamino)propyl]prop-2-enamide
CID 87503959
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-butylprop-2-enamide;N-ethylethanamine
CID 22596658
N-heptadecylprop-2-enamide
CID 20727742
trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
CID 174542522
N-[2-(2-hydroxypropylamino)ethyl]prop-2-enamide
CID 104593753
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium?
The IUPAC name of methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium (CID 123889341) is methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium.
What is the SMILES notation for methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium?
The canonical SMILES for methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium is C=CC(=O)NCCNCCC[N+](C)(CCC)CCNC(=O)C=C.
What is the InChIKey of methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium?
The InChIKey is WUTMIRFZSCLJGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H32N4O2/c1-5-13-21(4,15-12-20-17(23)7-3)14-8-9-18-10-11-19-16(22)6-2/h6-7,18H,2-3,5,8-15H2,1,4H3,(H-,19,20,22,23)/p+1.
What are the key properties of methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium?
methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium has a molecular weight of 325.48 g/mol, XLogP of 0.43, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium is sourced from PubChem (CID 123889341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).