tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)

C177H179N14O21+7 — CID 158785032

IUPACtris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)
SMILESC[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/4C27H29N2O3.3C23H21N2O3/c4*1-29(2,3)24-11-9-21(10-12-24)17-27(30)32-20-28-16-15-23-18-25(13-14-26(23)28)31-19-22-7-5-4-6-8-22;3*1-24-12-5-8-20(15-24)23(26)28-17-25-13-11-19-14-21(9-10-22(19)25)27-16-18-6-3-2-4-7-18/h4*4-16,18H,17,19-20H2,1-3H3;3*2-15H,16-17H2,1H3/q7*+1
InChIKeyWHPGPOQMFOJOFM-UHFFFAOYSA-N
MW2838.46 g/mol
LogP32.22
Rot. Bonds50

About tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)

tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium) (PubChem CID 158785032) has the molecular formula C177H179N14O21+7 and a molecular weight of 2838.46 g/mol. Its IUPAC name is tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium).

Molecular Properties

Compound Nametris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)
PubChem CID158785032
Molecular FormulaC177H179N14O21+7
Molecular Weight2838.46 g/mol
Exact Mass2836.33
IUPAC Nametris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)
SMILESC[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/4C27H29N2O3.3C23H21N2O3/c4*1-29(2,3)24-11-9-21(10-12-24)17-27(30)32-20-28-16-15-23-18-25(13-14-26(23)28)31-19-22-7-5-4-6-8-22;3*1-24-12-5-8-20(15-24)23(26)28-17-25-13-11-19-14-21(9-10-22(19)25)27-16-18-6-3-2-4-7-18/h4*4-16,18H,17,19-20H2,1-3H3;3*2-15H,16-17H2,1H3/q7*+1
InChIKeyWHPGPOQMFOJOFM-UHFFFAOYSA-N
XLogP32.22
TPSA294.86 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds50
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002838.46
LogP ≤ 532.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-(5-Phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 9808775
7-(5-Phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 10940897
9-(5-Phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11124916
3-[8-(5-Benzyloxy-indol-1-yl)-octyloxycarbonyl]-1-methyl-pyridinium; iodide
CID 9808776
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 157710840
[8-[2-(2,6-Diethyl-3-pyridinyl)-1-ethylindol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] 2-methylprop-2-enoate;[8-[2-(2,6-diethyl-3-pyridinyl)-1-methylindol-6-yl]oxy-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate;[8-(1-ethyl-2-pyridin-3-ylindol-6-yl)oxy-3,3,4,4,5,5,6,6-octafluorooctyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-pentylindol-6-yl]oxyoctyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-(1-methyl-2-pyridin-3-ylindol-6-yl)oxyoctyl] prop-2-enoate
CID 157991036
2-(1-Ethyl-5-methoxy-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 139080611
3-[5-(5-Benzyloxy-indol-1-yl)-pentyloxycarbonyl]-1-methyl-pyridinium; iodide
CID 9802715
3-[4-(5-Benzyloxy-indol-1-yl)-butoxycarbonyl]-1-methyl-pyridinium; iodide
CID 9844760
3-[6-(5-Benzyloxy-indol-1-yl)-hexyloxycarbonyl]-1-methyl-pyridinium; iodide
CID 9889630
7-(5-Phenylmethoxyindol-1-yl)heptyl 1-methylpyridin-1-ium-3-carboxylate
CID 9933820
9-(5-Phenylmethoxyindol-1-yl)nonyl 1-methylpyridin-1-ium-3-carboxylate
CID 11124917

Frequently Asked Questions

What is the IUPAC name of tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)?
The IUPAC name of tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium) (CID 158785032) is tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium).
What is the SMILES notation for tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)?
The canonical SMILES for tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium) is C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.C[n+]1cccc(C(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)c1.
What is the InChIKey of tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)?
The InChIKey is WHPGPOQMFOJOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H29N2O3.3C23H21N2O3/c4*1-29(2,3)24-11-9-21(10-12-24)17-27(30)32-20-28-16-15-23-18-25(13-14-26(23)28)31-19-22-7-5-4-6-8-22;3*1-24-12-5-8-20(15-24)23(26)28-17-25-13-11-19-14-21(9-10-22(19)25)27-16-18-6-3-2-4-7-18/h4*4-16,18H,17,19-20H2,1-3H3;3*2-15H,16-17H2,1H3/q7*+1.
What are the key properties of tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium)?
tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium) has a molecular weight of 2838.46 g/mol, XLogP of 32.22, 50 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris((5-phenylmethoxyindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate);tetrakis(trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium) is sourced from PubChem (CID 158785032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).