[3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride

C151H281Cl3N6O71+2 — CID 157340591

IUPAC[3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride
SMILESC.C=CC(=O)OCC(O)CCOCC(COCCC(O)COC[NH+](CCO)CCO)OCCC(O)COC(=O)C=C.C=CC(=O)OCC(O)COC(COCC(O)COCC(O)C[NH+](CCO)CCO)COCC(O)COCC(COCC(O)C[NH+](CCO)CCO)OCC(O)COC(=O)C=C.C=COCOCC(O)COCC(COCC(O)COCOc1ccc(-[n+]2ccccc2)cc1)OCC(O)COCOC=C.C=COCOCCC(O)COCC(CC)(COCC(O)CCOCOC=C)COCC(O)C[NH+](CCO)CCO.C=COCOCCCCOCC(CC)(COCC(O)CCOCOC=C)COCC(O)C[NH+](CCO)CCO.CC(=O)[O-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C38H72N2O21.C30H44NO12.C27H53NO12.C27H53NO11.C26H47NO13.C2H4O2.CH4.3ClH/c1-3-37(51)60-23-33(49)21-58-35(25-54-16-30(46)14-40(7-11-43)8-12-44)26-56-19-32(48)20-57-28-36(59-22-34(50)24-61-38(52)4-2)27-55-18-31(47)17-53-15-29(45)13-39(5-9-41)6-10-42;1-3-35-22-39-16-26(32)14-37-20-30(42-19-28(34)18-40-23-36-4-2)21-38-15-27(33)17-41-24-43-29-10-8-25(9-11-29)31-12-6-5-7-13-31;1-4-27(19-38-16-24(31)7-13-36-22-34-5-2,20-39-17-25(32)8-14-37-23-35-6-3)21-40-18-26(33)15-28(9-11-29)10-12-30;1-4-27(20-35-14-7-8-15-36-23-33-5-2,21-38-18-25(31)9-16-37-24-34-6-3)22-39-19-26(32)17-28(10-12-29)11-13-30;1-3-25(33)39-16-22(31)6-13-36-19-24(38-14-7-23(32)17-40-26(34)4-2)18-35-12-5-21(30)15-37-20-27(8-10-28)9-11-29;1-2(3)4;;;;/h3-4,29-36,41-50H,1-2,5-28H2;3-13,26-28,30,32-34H,1-2,14-24H2;5-6,24-26,29-33H,2-4,7-23H2,1H3;5-6,25-26,29-32H,2-4,7-24H2,1H3;3-4,21-24,28-32H,1-2,5-20H2;1H3,(H,3,4);1H4;3*1H/q;+1;;;;;;;;/p+1
InChIKeyGNNKCHHLXBRUJX-UHFFFAOYSA-O
MW3423.24 g/mol
LogP-22.45
Rot. Bonds161

About [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride

[3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride (PubChem CID 157340591) has the molecular formula C151H281Cl3N6O71+2 and a molecular weight of 3423.24 g/mol. Its IUPAC name is [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride.

Molecular Properties

Compound Name[3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride
PubChem CID157340591
Molecular FormulaC151H281Cl3N6O71+2
Molecular Weight3423.24 g/mol
Exact Mass3419.76
IUPAC Name[3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride
SMILESC.C=CC(=O)OCC(O)CCOCC(COCCC(O)COC[NH+](CCO)CCO)OCCC(O)COC(=O)C=C.C=CC(=O)OCC(O)COC(COCC(O)COCC(O)C[NH+](CCO)CCO)COCC(O)COCC(COCC(O)C[NH+](CCO)CCO)OCC(O)COC(=O)C=C.C=COCOCC(O)COCC(COCC(O)COCOc1ccc(-[n+]2ccccc2)cc1)OCC(O)COCOC=C.C=COCOCCC(O)COCC(CC)(COCC(O)CCOCOC=C)COCC(O)C[NH+](CCO)CCO.C=COCOCCCCOCC(CC)(COCC(O)CCOCOC=C)COCC(O)C[NH+](CCO)CCO.CC(=O)[O-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C38H72N2O21.C30H44NO12.C27H53NO12.C27H53NO11.C26H47NO13.C2H4O2.CH4.3ClH/c1-3-37(51)60-23-33(49)21-58-35(25-54-16-30(46)14-40(7-11-43)8-12-44)26-56-19-32(48)20-57-28-36(59-22-34(50)24-61-38(52)4-2)27-55-18-31(47)17-53-15-29(45)13-39(5-9-41)6-10-42;1-3-35-22-39-16-26(32)14-37-20-30(42-19-28(34)18-40-23-36-4-2)21-38-15-27(33)17-41-24-43-29-10-8-25(9-11-29)31-12-6-5-7-13-31;1-4-27(19-38-16-24(31)7-13-36-22-34-5-2,20-39-17-25(32)8-14-37-23-35-6-3)21-40-18-26(33)15-28(9-11-29)10-12-30;1-4-27(20-35-14-7-8-15-36-23-33-5-2,21-38-18-25(31)9-16-37-24-34-6-3)22-39-19-26(32)17-28(10-12-29)11-13-30;1-3-25(33)39-16-22(31)6-13-36-19-24(38-14-7-23(32)17-40-26(34)4-2)18-35-12-5-21(30)15-37-20-27(8-10-28)9-11-29;1-2(3)4;;;;/h3-4,29-36,41-50H,1-2,5-28H2;3-13,26-28,30,32-34H,1-2,14-24H2;5-6,24-26,29-33H,2-4,7-23H2,1H3;5-6,25-26,29-32H,2-4,7-24H2,1H3;3-4,21-24,28-32H,1-2,5-20H2;1H3,(H,3,4);1H4;3*1H/q;+1;;;;;;;;/p+1
InChIKeyGNNKCHHLXBRUJX-UHFFFAOYSA-O
XLogP-22.45
TPSA1031.44 Ų
H-Bond Donors32
H-Bond Acceptors71
Rotatable Bonds161
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003423.24
LogP ≤ 5-22.45
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride with MolForge

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Related Compounds

[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 58163399
[3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 58444878
N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide
CID 157199085
[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
CID 160827387
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
[3-[1-[3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]propoxy]propan-2-yl]oxy-2-hydroxypropyl] prop-2-enoate
CID 58444871
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
CID 58385532
2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate
CID 140579332
2-(1-phenoxyundecan-2-yloxy)ethyl prop-2-enoate
CID 69414913
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223

Frequently Asked Questions

What is the IUPAC name of [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride?
The IUPAC name of [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride (CID 157340591) is [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride.
What is the SMILES notation for [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride?
The canonical SMILES for [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride is C.C=CC(=O)OCC(O)CCOCC(COCCC(O)COC[NH+](CCO)CCO)OCCC(O)COC(=O)C=C.C=CC(=O)OCC(O)COC(COCC(O)COCC(O)C[NH+](CCO)CCO)COCC(O)COCC(COCC(O)C[NH+](CCO)CCO)OCC(O)COC(=O)C=C.C=COCOCC(O)COCC(COCC(O)COCOc1ccc(-[n+]2ccccc2)cc1)OCC(O)COCOC=C.C=COCOCCC(O)COCC(CC)(COCC(O)CCOCOC=C)COCC(O)C[NH+](CCO)CCO.C=COCOCCCCOCC(CC)(COCC(O)CCOCOC=C)COCC(O)C[NH+](CCO)CCO.CC(=O)[O-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride?
The InChIKey is GNNKCHHLXBRUJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H72N2O21.C30H44NO12.C27H53NO12.C27H53NO11.C26H47NO13.C2H4O2.CH4.3ClH/c1-3-37(51)60-23-33(49)21-58-35(25-54-16-30(46)14-40(7-11-43)8-12-44)26-56-19-32(48)20-57-28-36(59-22-34(50)24-61-38(52)4-2)27-55-18-31(47)17-53-15-29(45)13-39(5-9-41)6-10-42;1-3-35-22-39-16-26(32)14-37-20-30(42-19-28(34)18-40-23-36-4-2)21-38-15-27(33)17-41-24-43-29-10-8-25(9-11-29)31-12-6-5-7-13-31;1-4-27(19-38-16-24(31)7-13-36-22-34-5-2,20-39-17-25(32)8-14-37-23-35-6-3)21-40-18-26(33)15-28(9-11-29)10-12-30;1-4-27(20-35-14-7-8-15-36-23-33-5-2,21-38-18-25(31)9-16-37-24-34-6-3)22-39-19-26(32)17-28(10-12-29)11-13-30;1-3-25(33)39-16-22(31)6-13-36-19-24(38-14-7-23(32)17-40-26(34)4-2)18-35-12-5-21(30)15-37-20-27(8-10-28)9-11-29;1-2(3)4;;;;/h3-4,29-36,41-50H,1-2,5-28H2;3-13,26-28,30,32-34H,1-2,14-24H2;5-6,24-26,29-33H,2-4,7-23H2,1H3;5-6,25-26,29-32H,2-4,7-24H2,1H3;3-4,21-24,28-32H,1-2,5-20H2;1H3,(H,3,4);1H4;3*1H/q;+1;;;;;;;;/p+1.
What are the key properties of [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride?
[3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride has a molecular weight of 3423.24 g/mol, XLogP of -22.45, 161 rotatable bonds, 32 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-bis[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;[4-[2,3-bis(3-hydroxy-4-prop-2-enoyloxybutoxy)propoxy]-2-hydroxybutoxy]methyl-bis(2-hydroxyethyl)azanium;[3-[2-[4-(ethenoxymethoxy)butoxymethyl]-2-[[4-(ethenoxymethoxy)-2-hydroxybutoxy]methyl]butoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium;1-(ethenoxymethoxy)-3-[2-[3-(ethenoxymethoxy)-2-hydroxypropoxy]-3-[2-hydroxy-3-[(4-pyridin-1-ium-1-ylphenoxy)methoxy]propoxy]propoxy]propan-2-ol;methane;acetate;trichloride is sourced from PubChem (CID 157340591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).