2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)

C62H74N4O12S2 — CID 25149540

IUPAC2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)
SMILESCCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C48H58N4O6.2C7H8O3S/c1-5-49(33-37-19-11-13-21-43(37)57-3)27-15-7-9-17-29-51-45(53)39-25-23-35(31-41(39)47(51)55)36-24-26-40-42(32-36)48(56)52(46(40)54)30-18-10-8-16-28-50(6-2)34-38-20-12-14-22-44(38)58-4;2*1-6-2-4-7(5-3-6)11(8,9)10/h11-14,19-26,31-32H,5-10,15-18,27-30,33-34H2,1-4H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyHKOUXOFCPHUMLA-UHFFFAOYSA-N
MW1131.42 g/mol
LogP11.21
Rot. Bonds25

About 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)

2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid) (PubChem CID 25149540) has the molecular formula C62H74N4O12S2 and a molecular weight of 1131.42 g/mol. Its IUPAC name is 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)
PubChem CID25149540
Molecular FormulaC62H74N4O12S2
Molecular Weight1131.42 g/mol
Exact Mass1130.47
IUPAC Name2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)
SMILESCCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C48H58N4O6.2C7H8O3S/c1-5-49(33-37-19-11-13-21-43(37)57-3)27-15-7-9-17-29-51-45(53)39-25-23-35(31-41(39)47(51)55)36-24-26-40-42(32-36)48(56)52(46(40)54)30-18-10-8-16-28-50(6-2)34-38-20-12-14-22-44(38)58-4;2*1-6-2-4-7(5-3-6)11(8,9)10/h11-14,19-26,31-32H,5-10,15-18,27-30,33-34H2,1-4H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyHKOUXOFCPHUMLA-UHFFFAOYSA-N
XLogP11.21
TPSA208.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.42
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[Ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 25149264
2,6-Bis-{6-[ethyl-(2-methoxybenzyl)amino]hexyl}pyrrolo[3,4-f]isoindole-1,3,5,7-tetraone
CID 25150453
2,7-Bis-[3-(2-methoxy-benzylamino)-propyl]-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone di-p-toluensulfonate
CID 60147723
2,8]Phenanthroline-1,3,6,8-tetraone bis tosylate salt
CID 54613234
2,7-Bis-[12-(2-methoxy-benzylamino)-dodecyl]-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone di-paratoluensulfonate dihydrate
CID 60147829
2-[3-[4-[[9-(Cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione
CID 127029719
Methanesulfonic acid;10-methoxy-2-[2-[3-[2-(10-methoxy-1,3-dioxonaphtho[1,2-e]isoindol-2-yl)ethylamino]propylamino]ethyl]naphtho[1,2-e]isoindole-1,3-dione
CID 88230297
methanesulfonic acid;10-methoxy-2-[(2R)-2-[2-[[(2R)-1-(10-methoxy-1,3-dioxonaphtho[1,2-e]isoindol-2-yl)propan-2-yl]amino]ethylamino]propyl]naphtho[1,2-e]isoindole-1,3-dione
CID 88230423
Methanesulfonic acid;10-methoxy-2-[2-[2-[2-(10-methoxy-1,3-dioxonaphtho[1,2-e]isoindol-2-yl)ethylamino]ethylamino]ethyl]naphtho[1,2-e]isoindole-1,3-dione
CID 88232021
Methanesulfonic acid;10-methoxy-2-[2-[4-[2-(10-methoxy-1,3-dioxonaphtho[1,2-e]isoindol-2-yl)ethylamino]butylamino]ethyl]naphtho[1,2-e]isoindole-1,3-dione
CID 88232027
Methanesulfonic acid;10-methoxy-2-[4-[3-(10-methoxy-1,3-dioxonaphtho[1,2-e]isoindol-2-yl)propylamino]butyl]naphtho[1,2-e]isoindole-1,3-dione
CID 88232082
Methanesulfonic acid;10-methoxy-2-[3-[3-(10-methoxy-1,3-dioxonaphtho[1,2-e]isoindol-2-yl)propyl-methylamino]propyl]naphtho[1,2-e]isoindole-1,3-dione
CID 88232431

Frequently Asked Questions

What is the IUPAC name of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid) (CID 25149540) is 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid) is CCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)?
The InChIKey is HKOUXOFCPHUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N4O6.2C7H8O3S/c1-5-49(33-37-19-11-13-21-43(37)57-3)27-15-7-9-17-29-51-45(53)39-25-23-35(31-41(39)47(51)55)36-24-26-40-42(32-36)48(56)52(46(40)54)30-18-10-8-16-28-50(6-2)34-38-20-12-14-22-44(38)58-4;2*1-6-2-4-7(5-3-6)11(8,9)10/h11-14,19-26,31-32H,5-10,15-18,27-30,33-34H2,1-4H3;2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid)?
2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid) has a molecular weight of 1131.42 g/mol, XLogP of 11.21, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 25149540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).