4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium

C24H52N4O4+2 — CID 89125082

IUPAC4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
SMILESCC(C)(C)OC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H50N4O4/c1-23(2,3)31-21(29)25-15-13-19-27(7,8)17-11-12-18-28(9,10)20-14-16-26-22(30)32-24(4,5)6/h11-20H2,1-10H3/p+2
InChIKeyCDOVKVGXNWTEEJ-UHFFFAOYSA-P
MW460.70 g/mol
LogP3.75
Rot. Bonds13

About 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium

4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium (PubChem CID 89125082) has the molecular formula C24H52N4O4+2 and a molecular weight of 460.70 g/mol. Its IUPAC name is 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium.

Molecular Properties

Compound Name4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
PubChem CID89125082
Molecular FormulaC24H52N4O4+2
Molecular Weight460.70 g/mol
Exact Mass460.40
IUPAC Name4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
SMILESCC(C)(C)OC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H50N4O4/c1-23(2,3)31-21(29)25-15-13-19-27(7,8)17-11-12-18-28(9,10)20-14-16-26-22(30)32-24(4,5)6/h11-20H2,1-10H3/p+2
InChIKeyCDOVKVGXNWTEEJ-UHFFFAOYSA-P
XLogP3.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
CID 57143385
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium
CID 58761785
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide
CID 162384488
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane
CID 166474376
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium?
The IUPAC name of 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium (CID 89125082) is 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium.
What is the SMILES notation for 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium?
The canonical SMILES for 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium is CC(C)(C)OC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium?
The InChIKey is CDOVKVGXNWTEEJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H50N4O4/c1-23(2,3)31-21(29)25-15-13-19-27(7,8)17-11-12-18-28(9,10)20-14-16-26-22(30)32-24(4,5)6/h11-20H2,1-10H3/p+2.
What are the key properties of 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium?
4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium has a molecular weight of 460.70 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium is sourced from PubChem (CID 89125082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).