bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate

C68H102N2O28 — CID 139200652

IUPACbis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate
SMILESCCCCOCC[NH+]1CCOc2ccccc2OCCOCCOc2ccccc2OCC1.CCCCOCC[NH+]1CCOc2ccccc2OCCOCCOc2ccccc2OCC1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/2C26H37NO6.2C8H6O4.8H2O/c2*1-2-3-15-28-16-12-27-13-17-30-23-8-4-6-10-25(23)32-21-19-29-20-22-33-26-11-7-5-9-24(26)31-18-14-27;2*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;/h2*4-11H,2-3,12-22H2,1H3;2*1-4H,(H,9,10)(H,11,12);8*1H2
InChIKeyBDPZJSQZAVLWJA-UHFFFAOYSA-N
MW1395.55 g/mol
LogP-1.83
Rot. Bonds16

About bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate

bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate (PubChem CID 139200652) has the molecular formula C68H102N2O28 and a molecular weight of 1395.55 g/mol. Its IUPAC name is bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate.

Molecular Properties

Compound Namebis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate
PubChem CID139200652
Molecular FormulaC68H102N2O28
Molecular Weight1395.55 g/mol
Exact Mass1394.66
IUPAC Namebis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate
SMILESCCCCOCC[NH+]1CCOc2ccccc2OCCOCCOc2ccccc2OCC1.CCCCOCC[NH+]1CCOc2ccccc2OCCOCCOc2ccccc2OCC1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/2C26H37NO6.2C8H6O4.8H2O/c2*1-2-3-15-28-16-12-27-13-17-30-23-8-4-6-10-25(23)32-21-19-29-20-22-33-26-11-7-5-9-24(26)31-18-14-27;2*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;/h2*4-11H,2-3,12-22H2,1H3;2*1-4H,(H,9,10)(H,11,12);8*1H2
InChIKeyBDPZJSQZAVLWJA-UHFFFAOYSA-N
XLogP-1.83
TPSA526.50 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.55
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate with MolForge

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Related Compounds

2,4,5-Tricarboxybenzoate;tris[2-(4-methylphenoxy)ethyl]azanium
CID 139195666
5,18-Dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
CID 139200649
5,18-Bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
CID 139200650
5,18-Bis(prop-2-enyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
CID 139200651
2-[2-(3,5-Dimethylbenzoyl)oxyethylamino]ethyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid
CID 24769227
[2-[2-(2-Methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 4-[4-[[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]methyl]benzoyl]benzoate
CID 57701256
[2-[2-(2-Methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]carbonylphenyl]benzoate
CID 57701269
[3-[4-[2-[4-[3-(4-Benzoylbenzoyl)oxy-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 4-benzoylbenzoate
CID 57701271
3-[5-[2-[2,5-Bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium
CID 58325874
methyl (E)-3-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-2-(4-methylphenyl)prop-2-enoate
CID 59591493
Methyl 3-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-2-(4-methylphenyl)prop-2-enoate
CID 68773269
4-[(Z)-2-methyl-3-(2-phenoxyethylamino)prop-1-enyl]benzoic acid
CID 69569973

Frequently Asked Questions

What is the IUPAC name of bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate?
The IUPAC name of bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate (CID 139200652) is bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate.
What is the SMILES notation for bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate?
The canonical SMILES for bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate is CCCCOCC[NH+]1CCOc2ccccc2OCCOCCOc2ccccc2OCC1.CCCCOCC[NH+]1CCOc2ccccc2OCCOCCOc2ccccc2OCC1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1.
What is the InChIKey of bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate?
The InChIKey is BDPZJSQZAVLWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H37NO6.2C8H6O4.8H2O/c2*1-2-3-15-28-16-12-27-13-17-30-23-8-4-6-10-25(23)32-21-19-29-20-22-33-26-11-7-5-9-24(26)31-18-14-27;2*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;/h2*4-11H,2-3,12-22H2,1H3;2*1-4H,(H,9,10)(H,11,12);8*1H2.
What are the key properties of bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate?
bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate has a molecular weight of 1395.55 g/mol, XLogP of -1.83, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate is sourced from PubChem (CID 139200652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).