2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide

C87H78Br2N8O7 — CID 157130235

IUPAC2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide
SMILESCc1c2[nH]c3cc(OCc4ccccc4)ccc3c2cc[n+]1Cc1ccccc1.Cc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.Cc1nccc2c1[nH]c1cc(OC(=O)c3ccccc3)ccc12.Cc1nccc2c1[nH]c1cc(OCCO)ccc12.[Br-].[Br-]
InChIInChI=1S/C28H27N2O2.C26H22N2O.C19H14N2O2.C14H14N2O2.2BrH/c1-21-28-26(14-15-29(21)16-17-31)25-13-12-24(32-20-23-10-6-3-7-11-23)18-27(25)30(28)19-22-8-4-2-5-9-22;1-19-26-24(14-15-28(19)17-20-8-4-2-5-9-20)23-13-12-22(16-25(23)27-26)29-18-21-10-6-3-7-11-21;1-12-18-16(9-10-20-12)15-8-7-14(11-17(15)21-18)23-19(22)13-5-3-2-4-6-13;1-9-14-12(4-5-15-9)11-3-2-10(18-7-6-17)8-13(11)16-14;;/h2-15,18,31H,16-17,19-20H2,1H3;2-16H,17-18H2,1H3;2-11,21H,1H3;2-5,8,16-17H,6-7H2,1H3;2*1H/q+1;;;;;/p-1
InChIKeyZZMXIVGMIVGERC-UHFFFAOYSA-M
MW1507.44 g/mol
LogP11.20
Rot. Bonds17

About 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide

2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide (PubChem CID 157130235) has the molecular formula C87H78Br2N8O7 and a molecular weight of 1507.44 g/mol. Its IUPAC name is 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide.

Molecular Properties

Compound Name2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide
PubChem CID157130235
Molecular FormulaC87H78Br2N8O7
Molecular Weight1507.44 g/mol
Exact Mass1504.44
IUPAC Name2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide
SMILESCc1c2[nH]c3cc(OCc4ccccc4)ccc3c2cc[n+]1Cc1ccccc1.Cc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.Cc1nccc2c1[nH]c1cc(OC(=O)c3ccccc3)ccc12.Cc1nccc2c1[nH]c1cc(OCCO)ccc12.[Br-].[Br-]
InChIInChI=1S/C28H27N2O2.C26H22N2O.C19H14N2O2.C14H14N2O2.2BrH/c1-21-28-26(14-15-29(21)16-17-31)25-13-12-24(32-20-23-10-6-3-7-11-23)18-27(25)30(28)19-22-8-4-2-5-9-22;1-19-26-24(14-15-28(19)17-20-8-4-2-5-9-20)23-13-12-22(16-25(23)27-26)29-18-21-10-6-3-7-11-21;1-12-18-16(9-10-20-12)15-8-7-14(11-17(15)21-18)23-19(22)13-5-3-2-4-6-13;1-9-14-12(4-5-15-9)11-3-2-10(18-7-6-17)8-13(11)16-14;;/h2-15,18,31H,16-17,19-20H2,1H3;2-16H,17-18H2,1H3;2-11,21H,1H3;2-5,8,16-17H,6-7H2,1H3;2*1H/q+1;;;;;/p-1
InChIKeyZZMXIVGMIVGERC-UHFFFAOYSA-M
XLogP11.20
TPSA180.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001507.44
LogP ≤ 511.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethyl benzoate
CID 44269495
CID 157763501
CID 157763501
9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide
CID 159492571
3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol
CID 159541062
CID 161611262
CID 161611262
2-(10-Ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
CID 66667592
Bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid
CID 91867925
N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 140596929
2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride
CID 157449849
2-Benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium;1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium;2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol;tribromide
CID 157504753
7-(cyclohexylmethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(2-phenylethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-2-ylmethoxy)-9H-pyrido[3,4-b]indole
CID 157595787
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 157612249

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide?
The IUPAC name of 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide (CID 157130235) is 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide.
What is the SMILES notation for 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide?
The canonical SMILES for 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide is Cc1c2[nH]c3cc(OCc4ccccc4)ccc3c2cc[n+]1Cc1ccccc1.Cc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.Cc1nccc2c1[nH]c1cc(OC(=O)c3ccccc3)ccc12.Cc1nccc2c1[nH]c1cc(OCCO)ccc12.[Br-].[Br-].
What is the InChIKey of 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide?
The InChIKey is ZZMXIVGMIVGERC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2O2.C26H22N2O.C19H14N2O2.C14H14N2O2.2BrH/c1-21-28-26(14-15-29(21)16-17-31)25-13-12-24(32-20-23-10-6-3-7-11-23)18-27(25)30(28)19-22-8-4-2-5-9-22;1-19-26-24(14-15-28(19)17-20-8-4-2-5-9-20)23-13-12-22(16-25(23)27-26)29-18-21-10-6-3-7-11-21;1-12-18-16(9-10-20-12)15-8-7-14(11-17(15)21-18)23-19(22)13-5-3-2-4-6-13;1-9-14-12(4-5-15-9)11-3-2-10(18-7-6-17)8-13(11)16-14;;/h2-15,18,31H,16-17,19-20H2,1H3;2-16H,17-18H2,1H3;2-11,21H,1H3;2-5,8,16-17H,6-7H2,1H3;2*1H/q+1;;;;;/p-1.
What are the key properties of 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide?
2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide has a molecular weight of 1507.44 g/mol, XLogP of 11.20, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indol-2-ium;2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate;2-[(1-methyl-9H-pyrido[3,4-b]indol-7-yl)oxy]ethanol;dibromide is sourced from PubChem (CID 157130235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).