[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate

C64H84N2O6S2 — CID 158252656

IUPAC[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)ON(C)c2ccc(Cc3ccc(N(OS(=O)(=O)c4ccc(CCCCCCCCCCCC)cc4)c4ccc(Cc5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H84N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-54-37-47-63(48-38-54)73(67,68)71-65(4)60-41-31-57(32-42-60)52-59-35-45-62(46-36-59)66(61-43-33-58(34-44-61)51-56-29-27-53(3)28-30-56)72-74(69,70)64-49-39-55(40-50-64)26-24-22-20-18-16-14-12-10-8-6-2/h27-50H,5-26,51-52H2,1-4H3
InChIKeyLJVWVJVTRVNSFM-UHFFFAOYSA-N
MW1041.52 g/mol
LogP17.32
Rot. Bonds35

About [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate

[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate (PubChem CID 158252656) has the molecular formula C64H84N2O6S2 and a molecular weight of 1041.52 g/mol. Its IUPAC name is [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate
PubChem CID158252656
Molecular FormulaC64H84N2O6S2
Molecular Weight1041.52 g/mol
Exact Mass1040.58
IUPAC Name[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)ON(C)c2ccc(Cc3ccc(N(OS(=O)(=O)c4ccc(CCCCCCCCCCCC)cc4)c4ccc(Cc5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H84N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-54-37-47-63(48-38-54)73(67,68)71-65(4)60-41-31-57(32-42-60)52-59-35-45-62(46-36-59)66(61-43-33-58(34-44-61)51-56-29-27-53(3)28-30-56)72-74(69,70)64-49-39-55(40-50-64)26-24-22-20-18-16-14-12-10-8-6-2/h27-50H,5-26,51-52H2,1-4H3
InChIKeyLJVWVJVTRVNSFM-UHFFFAOYSA-N
XLogP17.32
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.52
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate with MolForge

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Related Compounds

dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate
CID 59658598
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
1-methyl-4-octylbenzene
CID 11052746
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
butyl 4-hexadecylbenzenesulfonate
CID 57158675
tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate
CID 139924171
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115
potassium 4-heptylbenzenesulfonate
CID 23687482
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate?
The IUPAC name of [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate (CID 158252656) is [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate.
What is the SMILES notation for [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate?
The canonical SMILES for [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccc(S(=O)(=O)ON(C)c2ccc(Cc3ccc(N(OS(=O)(=O)c4ccc(CCCCCCCCCCCC)cc4)c4ccc(Cc5ccc(C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate?
The InChIKey is LJVWVJVTRVNSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-54-37-47-63(48-38-54)73(67,68)71-65(4)60-41-31-57(32-42-60)52-59-35-45-62(46-36-59)66(61-43-33-58(34-44-61)51-56-29-27-53(3)28-30-56)72-74(69,70)64-49-39-55(40-50-64)26-24-22-20-18-16-14-12-10-8-6-2/h27-50H,5-26,51-52H2,1-4H3.
What are the key properties of [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate?
[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate has a molecular weight of 1041.52 g/mol, XLogP of 17.32, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate is sourced from PubChem (CID 158252656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).