6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide

C47H46BrN4O8PS — CID 175845782

IUPAC6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide
SMILESCC(=O)Oc1ccc(OC(=O)N(CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C)C(=O)Oc2ccc3nc(C#N)sc3c2)cc1OC(C)=O.[Br-]
InChIInChI=1S/C47H46N4O8PS.BrH/c1-34(52)56-42-26-24-36(31-43(42)57-35(2)53)59-47(55)51(29-28-50(3)46(54)58-37-23-25-41-44(32-37)61-45(33-48)49-41)27-15-4-5-16-30-60(38-17-9-6-10-18-38,39-19-11-7-12-20-39)40-21-13-8-14-22-40;/h6-14,17-26,31-32H,4-5,15-16,27-30H2,1-3H3;1H/q+1;/p-1
InChIKeyPBTQMHFCTYYBJD-UHFFFAOYSA-M
MW937.85 g/mol
LogP5.51
Rot. Bonds17

About 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide

6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide (PubChem CID 175845782) has the molecular formula C47H46BrN4O8PS and a molecular weight of 937.85 g/mol. Its IUPAC name is 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide
PubChem CID175845782
Molecular FormulaC47H46BrN4O8PS
Molecular Weight937.85 g/mol
Exact Mass936.20
IUPAC Name6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide
SMILESCC(=O)Oc1ccc(OC(=O)N(CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C)C(=O)Oc2ccc3nc(C#N)sc3c2)cc1OC(C)=O.[Br-]
InChIInChI=1S/C47H46N4O8PS.BrH/c1-34(52)56-42-26-24-36(31-43(42)57-35(2)53)59-47(55)51(29-28-50(3)46(54)58-37-23-25-41-44(32-37)61-45(33-48)49-41)27-15-4-5-16-30-60(38-17-9-6-10-18-38,39-19-11-7-12-20-39)40-21-13-8-14-22-40;/h6-14,17-26,31-32H,4-5,15-16,27-30H2,1-3H3;1H/q+1;/p-1
InChIKeyPBTQMHFCTYYBJD-UHFFFAOYSA-M
XLogP5.51
TPSA148.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.85
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
(2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate
CID 86726260
[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
CID 153366591
6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 118476925
6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 144897556
N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44931709
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
CID 67067621
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
N-[2-(dimethylamino)ethyl]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507382
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide?
The IUPAC name of 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide (CID 175845782) is 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide.
What is the SMILES notation for 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide?
The canonical SMILES for 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide is CC(=O)Oc1ccc(OC(=O)N(CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C)C(=O)Oc2ccc3nc(C#N)sc3c2)cc1OC(C)=O.[Br-].
What is the InChIKey of 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide?
The InChIKey is PBTQMHFCTYYBJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H46N4O8PS.BrH/c1-34(52)56-42-26-24-36(31-43(42)57-35(2)53)59-47(55)51(29-28-50(3)46(54)58-37-23-25-41-44(32-37)61-45(33-48)49-41)27-15-4-5-16-30-60(38-17-9-6-10-18-38,39-19-11-7-12-20-39)40-21-13-8-14-22-40;/h6-14,17-26,31-32H,4-5,15-16,27-30H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide?
6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide has a molecular weight of 937.85 g/mol, XLogP of 5.51, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide is sourced from PubChem (CID 175845782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).