amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate

C115H176N10O31S4 — CID 160746615

IUPACamino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate
SMILESNOS(=O)(=O)CCO.O=S(=O)(O)CCO.O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCCCCOc2cc(OCCCCCCCCOc3ccc(/C(N)=N/[H])cc3)cc(OCCCCCCCCOc3ccc(/C(N)=N/[H])cc3)c2)cc1.[H]/N=C(\OC)c1ccc(OCCCCCCCCOc2cc(OCCCCCCCCOc3ccc(/C(=N/[H])OCC)cc3)cc(OCCCCCCCCOc3ccc(/C(=N/[H])OCC)cc3)c2)cc1
InChIInChI=1S/C56H79N3O9.C51H72N6O6.C2H7NO4S.3C2H6O4S/c1-4-61-55(58)46-26-32-49(33-27-46)64-37-19-13-7-10-16-22-40-67-52-42-51(66-39-21-15-9-6-12-18-36-63-48-30-24-45(25-31-48)54(57)60-3)43-53(44-52)68-41-23-17-11-8-14-20-38-65-50-34-28-47(29-35-50)56(59)62-5-2;52-49(53)40-19-25-43(26-20-40)58-31-13-7-1-4-10-16-34-61-46-37-47(62-35-17-11-5-2-8-14-32-59-44-27-21-41(22-28-44)50(54)55)39-48(38-46)63-36-18-12-6-3-9-15-33-60-45-29-23-42(24-30-45)51(56)57;3-7-8(5,6)2-1-4;3*3-1-2-7(4,5)6/h24-35,42-44,57-59H,4-23,36-41H2,1-3H3;19-30,37-39H,1-18,31-36H2,(H3,52,53)(H3,54,55)(H3,56,57);4H,1-3H2;3*3H,1-2H2,(H,4,5,6)/b57-54-,58-55-,59-56-;;;;;
InChIKeyRWGPPFFQDWLICM-BYKUVMLKSA-N
MW2322.98 g/mol
LogP19.51
Rot. Bonds83

About amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate

amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate (PubChem CID 160746615) has the molecular formula C115H176N10O31S4 and a molecular weight of 2322.98 g/mol. Its IUPAC name is amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate.

Molecular Properties

Compound Nameamino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate
PubChem CID160746615
Molecular FormulaC115H176N10O31S4
Molecular Weight2322.98 g/mol
Exact Mass2321.14
IUPAC Nameamino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate
SMILESNOS(=O)(=O)CCO.O=S(=O)(O)CCO.O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCCCCOc2cc(OCCCCCCCCOc3ccc(/C(N)=N/[H])cc3)cc(OCCCCCCCCOc3ccc(/C(N)=N/[H])cc3)c2)cc1.[H]/N=C(\OC)c1ccc(OCCCCCCCCOc2cc(OCCCCCCCCOc3ccc(/C(=N/[H])OCC)cc3)cc(OCCCCCCCCOc3ccc(/C(=N/[H])OCC)cc3)c2)cc1
InChIInChI=1S/C56H79N3O9.C51H72N6O6.C2H7NO4S.3C2H6O4S/c1-4-61-55(58)46-26-32-49(33-27-46)64-37-19-13-7-10-16-22-40-67-52-42-51(66-39-21-15-9-6-12-18-36-63-48-30-24-45(25-31-48)54(57)60-3)43-53(44-52)68-41-23-17-11-8-14-20-38-65-50-34-28-47(29-35-50)56(59)62-5-2;52-49(53)40-19-25-43(26-20-40)58-31-13-7-1-4-10-16-34-61-46-37-47(62-35-17-11-5-2-8-14-32-59-44-27-21-41(22-28-44)50(54)55)39-48(38-46)63-36-18-12-6-3-9-15-33-60-45-29-23-42(24-30-45)51(56)57;3-7-8(5,6)2-1-4;3*3-1-2-7(4,5)6/h24-35,42-44,57-59H,4-23,36-41H2,1-3H3;19-30,37-39H,1-18,31-36H2,(H3,52,53)(H3,54,55)(H3,56,57);4H,1-3H2;3*3H,1-2H2,(H,4,5,6)/b57-54-,58-55-,59-56-;;;;;
InChIKeyRWGPPFFQDWLICM-BYKUVMLKSA-N
XLogP19.51
TPSA673.03 Ų
H-Bond Donors17
H-Bond Acceptors35
Rotatable Bonds83
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002322.98
LogP ≤ 519.51
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate with MolForge

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Related Compounds

4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
CID 18991679
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]benzenecarboximidamide
CID 142589404
4-butoxybenzenecarboximidamide
CID 3015454
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid
CID 174049165
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394

Frequently Asked Questions

What is the IUPAC name of amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate?
The IUPAC name of amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate (CID 160746615) is amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate.
What is the SMILES notation for amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate?
The canonical SMILES for amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate is NOS(=O)(=O)CCO.O=S(=O)(O)CCO.O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCCCCOc2cc(OCCCCCCCCOc3ccc(/C(N)=N/[H])cc3)cc(OCCCCCCCCOc3ccc(/C(N)=N/[H])cc3)c2)cc1.[H]/N=C(\OC)c1ccc(OCCCCCCCCOc2cc(OCCCCCCCCOc3ccc(/C(=N/[H])OCC)cc3)cc(OCCCCCCCCOc3ccc(/C(=N/[H])OCC)cc3)c2)cc1.
What is the InChIKey of amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate?
The InChIKey is RWGPPFFQDWLICM-BYKUVMLKSA-N. The full InChI is InChI=1S/C56H79N3O9.C51H72N6O6.C2H7NO4S.3C2H6O4S/c1-4-61-55(58)46-26-32-49(33-27-46)64-37-19-13-7-10-16-22-40-67-52-42-51(66-39-21-15-9-6-12-18-36-63-48-30-24-45(25-31-48)54(57)60-3)43-53(44-52)68-41-23-17-11-8-14-20-38-65-50-34-28-47(29-35-50)56(59)62-5-2;52-49(53)40-19-25-43(26-20-40)58-31-13-7-1-4-10-16-34-61-46-37-47(62-35-17-11-5-2-8-14-32-59-44-27-21-41(22-28-44)50(54)55)39-48(38-46)63-36-18-12-6-3-9-15-33-60-45-29-23-42(24-30-45)51(56)57;3-7-8(5,6)2-1-4;3*3-1-2-7(4,5)6/h24-35,42-44,57-59H,4-23,36-41H2,1-3H3;19-30,37-39H,1-18,31-36H2,(H3,52,53)(H3,54,55)(H3,56,57);4H,1-3H2;3*3H,1-2H2,(H,4,5,6)/b57-54-,58-55-,59-56-;;;;;.
What are the key properties of amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate?
amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate has a molecular weight of 2322.98 g/mol, XLogP of 19.51, 83 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate is sourced from PubChem (CID 160746615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).