bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride

C112H131ClI5N10O8- — CID 159162570

IUPACbis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)CCCCCCCCCNC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4nc5ccccc5n4C)cc32)cc1.CCCCC(OC(C)=O)c1ccccc1C(=O)CCCCCCCCCNC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4nc5ccccc5n4C)cc32)cc1.Cl.II.I[I-]I
InChIInChI=1S/2C56H65N5O4.ClH.I3.I2/c2*1-6-8-30-52(65-40(4)62)46-25-17-16-24-45(46)51(63)29-14-12-10-9-11-13-21-35-57-56(64)47-26-18-15-23-44(47)42-33-31-41(32-34-42)38-61-50-37-43(36-39(3)54(50)59-53(61)22-7-2)55-58-48-27-19-20-28-49(48)60(55)5;;1-3-2;1-2/h2*15-20,23-28,31-34,36-37,52H,6-14,21-22,29-30,35,38H2,1-5H3,(H,57,64);1H;;/q;;;-1;
InChIKeyYZPDGFORPKEEGA-UHFFFAOYSA-N
MW2415.31 g/mol
LogP27.16
Rot. Bonds46

About bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride

bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride (PubChem CID 159162570) has the molecular formula C112H131ClI5N10O8- and a molecular weight of 2415.31 g/mol. Its IUPAC name is bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride.

Molecular Properties

Compound Namebis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride
PubChem CID159162570
Molecular FormulaC112H131ClI5N10O8-
Molecular Weight2415.31 g/mol
Exact Mass2413.51
IUPAC Namebis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)CCCCCCCCCNC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4nc5ccccc5n4C)cc32)cc1.CCCCC(OC(C)=O)c1ccccc1C(=O)CCCCCCCCCNC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4nc5ccccc5n4C)cc32)cc1.Cl.II.I[I-]I
InChIInChI=1S/2C56H65N5O4.ClH.I3.I2/c2*1-6-8-30-52(65-40(4)62)46-25-17-16-24-45(46)51(63)29-14-12-10-9-11-13-21-35-57-56(64)47-26-18-15-23-44(47)42-33-31-41(32-34-42)38-61-50-37-43(36-39(3)54(50)59-53(61)22-7-2)55-58-48-27-19-20-28-49(48)60(55)5;;1-3-2;1-2/h2*15-20,23-28,31-34,36-37,52H,6-14,21-22,29-30,35,38H2,1-5H3,(H,57,64);1H;;/q;;;-1;
InChIKeyYZPDGFORPKEEGA-UHFFFAOYSA-N
XLogP27.16
TPSA216.22 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002415.31
LogP ≤ 527.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride with MolForge

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Related Compounds

Dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate
CID 10077050
Telmisartan methyl ester
CID 11497808
Telmisartan tert-butyl ester
CID 10076748
Tert.butyl 4'-[(2-ethyl-4-methyl-6-(1-methyl-5-fluoro-benzimidazol-2-yl)-benzimidazol-1-yl)-methyl]-biphenyl-2-carboxylate
CID 67708481
Tert.butyl 4'-[(2-n-propyl-4-methyl-6-(1-methyl-6-fluoro-benzimidazol-2-yl)-benzimidazol-1-yl)-methyl]-biphenyl-2-carboxylate
CID 67708509
Tert.butyl 4'-[(2-n-propyl-4-methyl-6-(1-methyl-5-fluoro-benzimidazol-2-yl)-benzimidazol-1-y)-methyl]-biphenyl-2-carboxylate
CID 86750138
(3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 87549424
(2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 87742752
methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 134269819
potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid
CID 158940349
Telmisartan EP Impurity B Methyl Ester
CID 56604955
[(3aS,5S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-3-oxopropyl]benzoate
CID 138963513

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride?
The IUPAC name of bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride (CID 159162570) is bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride.
What is the SMILES notation for bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride?
The canonical SMILES for bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride is CCCCC(OC(C)=O)c1ccccc1C(=O)CCCCCCCCCNC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4nc5ccccc5n4C)cc32)cc1.CCCCC(OC(C)=O)c1ccccc1C(=O)CCCCCCCCCNC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4nc5ccccc5n4C)cc32)cc1.Cl.II.I[I-]I.
What is the InChIKey of bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride?
The InChIKey is YZPDGFORPKEEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H65N5O4.ClH.I3.I2/c2*1-6-8-30-52(65-40(4)62)46-25-17-16-24-45(46)51(63)29-14-12-10-9-11-13-21-35-57-56(64)47-26-18-15-23-44(47)42-33-31-41(32-34-42)38-61-50-37-43(36-39(3)54(50)59-53(61)22-7-2)55-58-48-27-19-20-28-49(48)60(55)5;;1-3-2;1-2/h2*15-20,23-28,31-34,36-37,52H,6-14,21-22,29-30,35,38H2,1-5H3,(H,57,64);1H;;/q;;;-1;.
What are the key properties of bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride?
bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride has a molecular weight of 2415.31 g/mol, XLogP of 27.16, 46 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-[10-[[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]amino]decanoyl]phenyl]pentyl acetate);molecular iodine;triiodide;hydrochloride is sourced from PubChem (CID 159162570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).