(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide

C55H73BrN2O10 — CID 76955641

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide
SMILESC[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.[Br-]
InChIInChI=1S/C25H37NO4.C19H28NO3.C11H8O3.BrH/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1-6,12H,(H,13,14);1H/q;+1;;/p-1
InChIKeyCLQKJAQVGQUNKC-UHFFFAOYSA-M
MW1002.10 g/mol
LogP5.81
Rot. Bonds21

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide (PubChem CID 76955641) has the molecular formula C55H73BrN2O10 and a molecular weight of 1002.10 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide
PubChem CID76955641
Molecular FormulaC55H73BrN2O10
Molecular Weight1002.10 g/mol
Exact Mass1000.44
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide
SMILESC[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.[Br-]
InChIInChI=1S/C25H37NO4.C19H28NO3.C11H8O3.BrH/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1-6,12H,(H,13,14);1H/q;+1;;/p-1
InChIKeyCLQKJAQVGQUNKC-UHFFFAOYSA-M
XLogP5.81
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.10
LogP ≤ 55.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088
(1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide
CID 11593267
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] 1-hydroxynaphthalene-2-carboxylate
CID 75412131
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
[(2R,4S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate;3-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;bromide
CID 11378092
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10482961
1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 10152918

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide (CID 76955641) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide is C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.[Br-].
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?
The InChIKey is CLQKJAQVGQUNKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H37NO4.C19H28NO3.C11H8O3.BrH/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1-6,12H,(H,13,14);1H/q;+1;;/p-1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide has a molecular weight of 1002.10 g/mol, XLogP of 5.81, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide is sourced from PubChem (CID 76955641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).