3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)

C65H80B2N4O2 — CID 139085336

IUPAC3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)
SMILESCC(C)=O.CC(C)=O.CN(C)C(NCCC[N+](C)(C)C)=[N+](C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.C11H27N4.2C3H6O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)11(14(3)4)12-9-8-10-15(5,6)7;2*1-3(2)4/h2*1-20H;8-10H2,1-7H3;2*1-2H3/q2*-1;+1;;/p+1
InChIKeyDDTRJUCROFQPMN-UHFFFAOYSA-O
MW971.00 g/mol
LogP7.18
Rot. Bonds12

About 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)

3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide) (PubChem CID 139085336) has the molecular formula C65H80B2N4O2 and a molecular weight of 971.00 g/mol. Its IUPAC name is 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide).

Molecular Properties

Compound Name3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)
PubChem CID139085336
Molecular FormulaC65H80B2N4O2
Molecular Weight971.00 g/mol
Exact Mass970.65
IUPAC Name3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)
SMILESCC(C)=O.CC(C)=O.CN(C)C(NCCC[N+](C)(C)C)=[N+](C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.C11H27N4.2C3H6O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)11(14(3)4)12-9-8-10-15(5,6)7;2*1-3(2)4/h2*1-20H;8-10H2,1-7H3;2*1-2H3/q2*-1;+1;;/p+1
InChIKeyDDTRJUCROFQPMN-UHFFFAOYSA-O
XLogP7.18
TPSA52.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.00
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)
CID 139085235
3-[(2-hydroxybenzoyl)amino]propyl-trimethylazanium iodide
CID 17387279
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid
CID 87937162
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
3-amino-3-methyl-N-[3-(N-methylanilino)propyl]butanamide
CID 64685522
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide
CID 159443515
(4-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide
CID 45052927
N-[3-(dimethylamino)propyl]prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 175755238
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium tetrachloride
CID 160659042

Frequently Asked Questions

What is the IUPAC name of 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)?
The IUPAC name of 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide) (CID 139085336) is 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide).
What is the SMILES notation for 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)?
The canonical SMILES for 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide) is CC(C)=O.CC(C)=O.CN(C)C(NCCC[N+](C)(C)C)=[N+](C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)?
The InChIKey is DDTRJUCROFQPMN-UHFFFAOYSA-O. The full InChI is InChI=1S/2C24H20B.C11H27N4.2C3H6O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)11(14(3)4)12-9-8-10-15(5,6)7;2*1-3(2)4/h2*1-20H;8-10H2,1-7H3;2*1-2H3/q2*-1;+1;;/p+1.
What are the key properties of 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide)?
3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide) has a molecular weight of 971.00 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propyl-trimethylazanium;bis(propan-2-one);bis(tetraphenylboranuide) is sourced from PubChem (CID 139085336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).