3,3-bis(prop-2-enoylamino)propyl-trimethylazanium

C12H22N3O2+ — CID 87735347

IUPAC3,3-bis(prop-2-enoylamino)propyl-trimethylazanium
SMILESC=CC(=O)NC(CC[N+](C)(C)C)NC(=O)C=C
InChIInChI=1S/C12H21N3O2/c1-6-11(16)13-10(14-12(17)7-2)8-9-15(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H-,13,14,16,17)/p+1
InChIKeyOAHIITIZNQCZJY-UHFFFAOYSA-O
MW240.33 g/mol
LogP0.01
Rot. Bonds7

About 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium

3,3-bis(prop-2-enoylamino)propyl-trimethylazanium (PubChem CID 87735347) has the molecular formula C12H22N3O2+ and a molecular weight of 240.33 g/mol. Its IUPAC name is 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium.

Molecular Properties

Compound Name3,3-bis(prop-2-enoylamino)propyl-trimethylazanium
PubChem CID87735347
Molecular FormulaC12H22N3O2+
Molecular Weight240.33 g/mol
Exact Mass240.17
IUPAC Name3,3-bis(prop-2-enoylamino)propyl-trimethylazanium
SMILESC=CC(=O)NC(CC[N+](C)(C)C)NC(=O)C=C
InChIInChI=1S/C12H21N3O2/c1-6-11(16)13-10(14-12(17)7-2)8-9-15(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H-,13,14,16,17)/p+1
InChIKeyOAHIITIZNQCZJY-UHFFFAOYSA-O
XLogP0.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
CID 141026004
N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
CID 175371989
triethyl-[3-(prop-2-enoylamino)pentyl]azanium
CID 87943670
methyl 3-(prop-2-enoylamino)butanoate
CID 139498956
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
CID 172681063
CID 172681063
trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium
CID 19348922
N-[5-(prop-2-enoylamino)octan-3-yl]prop-2-enamide
CID 89197910
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
diethyl-methyl-[1-(prop-2-enoylamino)propyl]azanium chloride
CID 87985371
sodium N-propan-2-ylprop-2-enamide
CID 19004870
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium?
The IUPAC name of 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium (CID 87735347) is 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium.
What is the SMILES notation for 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium?
The canonical SMILES for 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium is C=CC(=O)NC(CC[N+](C)(C)C)NC(=O)C=C.
What is the InChIKey of 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium?
The InChIKey is OAHIITIZNQCZJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3O2/c1-6-11(16)13-10(14-12(17)7-2)8-9-15(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H-,13,14,16,17)/p+1.
What are the key properties of 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium?
3,3-bis(prop-2-enoylamino)propyl-trimethylazanium has a molecular weight of 240.33 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(prop-2-enoylamino)propyl-trimethylazanium is sourced from PubChem (CID 87735347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).