3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

C23H41F3N3O4+ — CID 21299786

IUPAC3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC=CC(=O)OCCCCCCCCC[N+](C)(CCCNC(C)=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C23H40F3N3O4/c1-4-21(31)33-19-11-9-7-5-6-8-10-16-29(3,17-12-14-27-20(2)30)18-13-15-28-22(32)23(24,25)26/h4H,1,5-19H2,2-3H3,(H-,27,28,30,32)/p+1
InChIKeyNSSJFNVKHUJLFZ-UHFFFAOYSA-O
MW480.59 g/mol
LogP3.49
Rot. Bonds19

About 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 21299786) has the molecular formula C23H41F3N3O4+ and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Name3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID21299786
Molecular FormulaC23H41F3N3O4+
Molecular Weight480.59 g/mol
Exact Mass480.30
IUPAC Name3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC=CC(=O)OCCCCCCCCC[N+](C)(CCCNC(C)=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C23H40F3N3O4/c1-4-21(31)33-19-11-9-7-5-6-8-10-16-29(3,17-12-14-27-20(2)30)18-13-15-28-22(32)23(24,25)26/h4H,1,5-19H2,2-3H3,(H-,27,28,30,32)/p+1
InChIKeyNSSJFNVKHUJLFZ-UHFFFAOYSA-O
XLogP3.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium with MolForge

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Related Compounds

diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
2-acetamidoethyl prop-2-enoate
CID 23089005
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
2-acetamidoethyl prop-2-enoate;ethane
CID 158515563
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
CID 152610717
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 21299786) is 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is C=CC(=O)OCCCCCCCCC[N+](C)(CCCNC(C)=O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is NSSJFNVKHUJLFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H40F3N3O4/c1-4-21(31)33-19-11-9-7-5-6-8-10-16-29(3,17-12-14-27-20(2)30)18-13-15-28-22(32)23(24,25)26/h4H,1,5-19H2,2-3H3,(H-,27,28,30,32)/p+1.
What are the key properties of 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 480.59 g/mol, XLogP of 3.49, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 21299786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).