methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate

C49H55N3O7S2 — CID 58434971

IUPACmethyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
SMILESCCOc1ccc(Nc2ccc(C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)OC)c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)OC)c4)cc3C)cc2)cc1
InChIInChI=1S/C49H55N3O7S2/c1-8-51(33-37-13-11-15-45(31-37)60(53,54)57-6)42-23-27-47(35(4)29-42)49(39-17-19-40(20-18-39)50-41-21-25-44(26-22-41)59-10-3)48-28-24-43(30-36(48)5)52(9-2)34-38-14-12-16-46(32-38)61(55,56)58-7/h11-32,49-50H,8-10,33-34H2,1-7H3
InChIKeyOXWTUGVZYNKRFI-UHFFFAOYSA-N
MW862.13 g/mol
LogP10.35
Rot. Bonds19

About methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate

methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate (PubChem CID 58434971) has the molecular formula C49H55N3O7S2 and a molecular weight of 862.13 g/mol. Its IUPAC name is methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
PubChem CID58434971
Molecular FormulaC49H55N3O7S2
Molecular Weight862.13 g/mol
Exact Mass861.35
IUPAC Namemethyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
SMILESCCOc1ccc(Nc2ccc(C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)OC)c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)OC)c4)cc3C)cc2)cc1
InChIInChI=1S/C49H55N3O7S2/c1-8-51(33-37-13-11-15-45(31-37)60(53,54)57-6)42-23-27-47(35(4)29-42)49(39-17-19-40(20-18-39)50-41-21-25-44(26-22-41)59-10-3)48-28-24-43(30-36(48)5)52(9-2)34-38-14-12-16-46(32-38)61(55,56)58-7/h11-32,49-50H,8-10,33-34H2,1-7H3
InChIKeyOXWTUGVZYNKRFI-UHFFFAOYSA-N
XLogP10.35
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.13
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate with MolForge

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Related Compounds

pentasodium;3-[[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;3-[[4-[[4-(dimethylamino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;[1-[[4-(dimethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-2-ylidene]-methyl-phenylazanium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate;methanesulfonate
CID 158824287
sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate
CID 101129220
3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
CID 72556259
[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 162045517
[4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 140792631
disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 57413636
1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde
CID 158892335
[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium
CID 134189851
3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
CID 88812195
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
CID 88812266
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?
The IUPAC name of methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate (CID 58434971) is methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate.
What is the SMILES notation for methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?
The canonical SMILES for methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate is CCOc1ccc(Nc2ccc(C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)OC)c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)OC)c4)cc3C)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?
The InChIKey is OXWTUGVZYNKRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3O7S2/c1-8-51(33-37-13-11-15-45(31-37)60(53,54)57-6)42-23-27-47(35(4)29-42)49(39-17-19-40(20-18-39)50-41-21-25-44(26-22-41)59-10-3)48-28-24-43(30-36(48)5)52(9-2)34-38-14-12-16-46(32-38)61(55,56)58-7/h11-32,49-50H,8-10,33-34H2,1-7H3.
What are the key properties of methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?
methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate has a molecular weight of 862.13 g/mol, XLogP of 10.35, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate is sourced from PubChem (CID 58434971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).