bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C12H28N3O2+ — CID 54127605

IUPACbis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCC(C)(C)OC(=O)[N+](C)(CCCN)CCCN
InChIInChI=1S/C12H28N3O2/c1-12(2,3)17-11(16)15(4,9-5-7-13)10-6-8-14/h5-10,13-14H2,1-4H3/q+1
InChIKeyIBBRGNWZGNAOLH-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.07
Rot. Bonds6

About bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 54127605) has the molecular formula C12H28N3O2+ and a molecular weight of 246.37 g/mol. Its IUPAC name is bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Namebis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID54127605
Molecular FormulaC12H28N3O2+
Molecular Weight246.37 g/mol
Exact Mass246.22
IUPAC Namebis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCC(C)(C)OC(=O)[N+](C)(CCCN)CCCN
InChIInChI=1S/C12H28N3O2/c1-12(2,3)17-11(16)15(4,9-5-7-13)10-6-8-14/h5-10,13-14H2,1-4H3/q+1
InChIKeyIBBRGNWZGNAOLH-UHFFFAOYSA-N
XLogP1.07
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium
CID 90040665
3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
CID 57143385
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide
CID 161486977
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 140851931
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
CID 89075859
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
tert-butyl N-[(2-aminoethylamino)methyl]carbamate
CID 170030361

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 54127605) is bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is CC(C)(C)OC(=O)[N+](C)(CCCN)CCCN.
What is the InChIKey of bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is IBBRGNWZGNAOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N3O2/c1-12(2,3)17-11(16)15(4,9-5-7-13)10-6-8-14/h5-10,13-14H2,1-4H3/q+1.
What are the key properties of bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 246.37 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 54127605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).