3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

C21H46N5O3+3 — CID 21026666

IUPAC3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C21H44N5O3/c1-18(2)20(28)22-12-11-15-26(8,9)21(29)23-13-10-14-25(6,7)17-19(27)16-24(3,4)5/h19,27H,1,10-17H2,2-9H3/q+1/p+2
InChIKeyBCISFIBLCFCYGH-UHFFFAOYSA-P
MW416.63 g/mol
LogP0.39
Rot. Bonds13

About 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 21026666) has the molecular formula C21H46N5O3+3 and a molecular weight of 416.63 g/mol. Its IUPAC name is 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID21026666
Molecular FormulaC21H46N5O3+3
Molecular Weight416.63 g/mol
Exact Mass416.36
IUPAC Name3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C21H44N5O3/c1-18(2)20(28)22-12-11-15-26(8,9)21(29)23-13-10-14-25(6,7)17-19(27)16-24(3,4)5/h19,27H,1,10-17H2,2-9H3/q+1/p+2
InChIKeyBCISFIBLCFCYGH-UHFFFAOYSA-P
XLogP0.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 50.39
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

1,3-Propanediaminium, N1-[3-[[2-[dimethyl[3-[(2-methyl-1-oxo-2-propen-1-yl)amino]propyl]ammonio]acetyl]amino]propyl]-2-hydroxy-N1,N1,N3,N3,N3-pentamethyl-, chloride (1:3)
CID 139596003
N,N'-(2-hydroxypropane-1,3-diyl)bis(2-methylprop-2-enamide)
CID 20205156
2-Hydroxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 172681
2-Hydroxy-N1,N1,N1,N3,N3-pentamethyl-N3-{3-[(2-methylacryloyl)amino]propyl}propane-1,3-bis(aminium) dichloride
CID 13177836
2-Hydroxy-N1,N1,N1,N3,N3-pentamethyl-N3-{3-[(2-methylacryloyl)amino]propyl}propane-1,3-bis(aminium)
CID 13177837
[3-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841
[2-Hydroxy-3-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 10214552
[2-Hydroxy-3-(2-methylprop-2-enoylamino)propyl]-trimethylazanium
CID 10214553
[2,3-Dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium
CID 17976401
2,3-Dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium
CID 19989381
N-[[bis(2-hydroxyethyl)amino]methyl]-2-methylprop-2-enamide
CID 20285541
[Dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
CID 20579880

Frequently Asked Questions

What is the IUPAC name of 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 21026666) is 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is C=C(C)C(=O)NCCC[N+](C)(C)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.
What is the InChIKey of 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is BCISFIBLCFCYGH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H44N5O3/c1-18(2)20(28)22-12-11-15-26(8,9)21(29)23-13-10-14-25(6,7)17-19(27)16-24(3,4)5/h19,27H,1,10-17H2,2-9H3/q+1/p+2.
What are the key properties of 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 416.63 g/mol, XLogP of 0.39, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]carbonylamino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 21026666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).