methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

C22H42F3N4O5+ — CID 10210325

IUPACmethyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCC(C)(C)OC(=O)NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C22H41F3N4O5/c1-20(2,3)33-18(31)27-12-9-15-29(7,14-8-11-26-17(30)22(23,24)25)16-10-13-28-19(32)34-21(4,5)6/h8-16H2,1-7H3,(H2-,26,27,28,30,31,32)/p+1
InChIKeyUAYSEKLGEPTSEF-UHFFFAOYSA-O
MW499.60 g/mol
LogP3.33
Rot. Bonds12

About methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 10210325) has the molecular formula C22H42F3N4O5+ and a molecular weight of 499.60 g/mol. Its IUPAC name is methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Namemethyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID10210325
Molecular FormulaC22H42F3N4O5+
Molecular Weight499.60 g/mol
Exact Mass499.31
IUPAC Namemethyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCC(C)(C)OC(=O)NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C22H41F3N4O5/c1-20(2,3)33-18(31)27-12-9-15-29(7,14-8-11-26-17(30)22(23,24)25)16-10-13-28-19(32)34-21(4,5)6/h8-16H2,1-7H3,(H2-,26,27,28,30,31,32)/p+1
InChIKeyUAYSEKLGEPTSEF-UHFFFAOYSA-O
XLogP3.33
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium with MolForge

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Related Compounds

methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium
CID 58761785
4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 89125082
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
CID 152610717
3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
CID 57143385
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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
3-acetamidopropyl-methyl-(9-prop-2-enoyloxynonyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 21299786
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 11343618
tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate
CID 75530538
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048

Frequently Asked Questions

What is the IUPAC name of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 10210325) is methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is CC(C)(C)OC(=O)NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F.
What is the InChIKey of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is UAYSEKLGEPTSEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H41F3N4O5/c1-20(2,3)33-18(31)27-12-9-15-29(7,14-8-11-26-17(30)22(23,24)25)16-10-13-28-19(32)34-21(4,5)6/h8-16H2,1-7H3,(H2-,26,27,28,30,31,32)/p+1.
What are the key properties of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 499.60 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 10210325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).