methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium

C23H44F3N4O4+ — CID 58761785

IUPACmethyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium
SMILESC=C(NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H43F3N4O4/c1-18(23(24,25)26)27-12-9-15-30(8,16-10-13-28-19(31)33-21(2,3)4)17-11-14-29-20(32)34-22(5,6)7/h27H,1,9-17H2,2-8H3,(H-,28,29,31,32)/p+1
InChIKeyHGKXXPLCPPDNCV-UHFFFAOYSA-O
MW497.62 g/mol
LogP4.32
Rot. Bonds13

About methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium

methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium (PubChem CID 58761785) has the molecular formula C23H44F3N4O4+ and a molecular weight of 497.62 g/mol. Its IUPAC name is methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium.

Molecular Properties

Compound Namemethyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium
PubChem CID58761785
Molecular FormulaC23H44F3N4O4+
Molecular Weight497.62 g/mol
Exact Mass497.33
IUPAC Namemethyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium
SMILESC=C(NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H43F3N4O4/c1-18(23(24,25)26)27-12-9-15-30(8,16-10-13-28-19(31)33-21(2,3)4)17-11-14-29-20(32)34-22(5,6)7/h27H,1,9-17H2,2-8H3,(H-,28,29,31,32)/p+1
InChIKeyHGKXXPLCPPDNCV-UHFFFAOYSA-O
XLogP4.32
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.32
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'}

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Related Compounds

methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 89125082
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
tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate
CID 75530538
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138

Frequently Asked Questions

What is the IUPAC name of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium?
The IUPAC name of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium (CID 58761785) is methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium.
What is the SMILES notation for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium?
The canonical SMILES for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium is C=C(NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium?
The InChIKey is HGKXXPLCPPDNCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H43F3N4O4/c1-18(23(24,25)26)27-12-9-15-30(8,16-10-13-28-19(31)33-21(2,3)4)17-11-14-29-20(32)34-22(5,6)7/h27H,1,9-17H2,2-8H3,(H-,28,29,31,32)/p+1.
What are the key properties of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium?
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium has a molecular weight of 497.62 g/mol, XLogP of 4.32, 13 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-(3,3,3-trifluoroprop-1-en-2-ylamino)propyl]azanium is sourced from PubChem (CID 58761785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).