6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide

C53H60BrN2O6P — CID 175845753

IUPAC6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide
SMILESCN(CCN(CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OC(C)(C)C.[Br-]
InChIInChI=1S/C53H60N2O6P.BrH/c1-53(2,3)61-51(56)54(4)37-38-55(36-22-5-6-23-39-62(46-28-16-9-17-29-46,47-30-18-10-19-31-47)48-32-20-11-21-33-48)52(57)60-45-34-35-49(58-41-43-24-12-7-13-25-43)50(40-45)59-42-44-26-14-8-15-27-44;/h7-21,24-35,40H,5-6,22-23,36-39,41-42H2,1-4H3;1H/q+1;/p-1
InChIKeyMRVDAINKMCYZSB-UHFFFAOYSA-M
MW931.95 g/mol
LogP8.07
Rot. Bonds20

About 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide

6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide (PubChem CID 175845753) has the molecular formula C53H60BrN2O6P and a molecular weight of 931.95 g/mol. Its IUPAC name is 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide
PubChem CID175845753
Molecular FormulaC53H60BrN2O6P
Molecular Weight931.95 g/mol
Exact Mass930.34
IUPAC Name6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide
SMILESCN(CCN(CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OC(C)(C)C.[Br-]
InChIInChI=1S/C53H60N2O6P.BrH/c1-53(2,3)61-51(56)54(4)37-38-55(36-22-5-6-23-39-62(46-28-16-9-17-29-46,47-30-18-10-19-31-47)48-32-20-11-21-33-48)52(57)60-45-34-35-49(58-41-43-24-12-7-13-25-43)50(40-45)59-42-44-26-14-8-15-27-44;/h7-21,24-35,40H,5-6,22-23,36-39,41-42H2,1-4H3;1H/q+1;/p-1
InChIKeyMRVDAINKMCYZSB-UHFFFAOYSA-M
XLogP8.07
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.95
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide?
The IUPAC name of 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide (CID 175845753) is 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide.
What is the SMILES notation for 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide?
The canonical SMILES for 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide is CN(CCN(CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OC(C)(C)C.[Br-].
What is the InChIKey of 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide?
The InChIKey is MRVDAINKMCYZSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H60N2O6P.BrH/c1-53(2,3)61-51(56)54(4)37-38-55(36-22-5-6-23-39-62(46-28-16-9-17-29-46,47-30-18-10-19-31-47)48-32-20-11-21-33-48)52(57)60-45-34-35-49(58-41-43-24-12-7-13-25-43)50(40-45)59-42-44-26-14-8-15-27-44;/h7-21,24-35,40H,5-6,22-23,36-39,41-42H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide?
6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide has a molecular weight of 931.95 g/mol, XLogP of 8.07, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,4-bis(phenylmethoxy)phenoxy]carbonyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]hexyl-triphenylphosphanium bromide is sourced from PubChem (CID 175845753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).