[4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol

C60H72N6O2 — CID 71440620

IUPAC[4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol
SMILESCCN(Cc1ccc(CN(CC)c2ccc(C(O)(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c(C)c2)cc1)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C60H72N6O2/c1-13-65(55-35-37-57(43(3)39-55)59(67,47-19-27-51(28-20-47)61(5)6)48-21-29-52(30-22-48)62(7)8)41-45-15-17-46(18-16-45)42-66(14-2)56-36-38-58(44(4)40-56)60(68,49-23-31-53(32-24-49)63(9)10)50-25-33-54(34-26-50)64(11)12/h15-40,67-68H,13-14,41-42H2,1-12H3
InChIKeyLWSZZANQSHFWJM-UHFFFAOYSA-N
MW909.28 g/mol
LogP11.19
Rot. Bonds18

About [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol

[4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol (PubChem CID 71440620) has the molecular formula C60H72N6O2 and a molecular weight of 909.28 g/mol. Its IUPAC name is [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol.

Molecular Properties

Compound Name[4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol
PubChem CID71440620
Molecular FormulaC60H72N6O2
Molecular Weight909.28 g/mol
Exact Mass908.57
IUPAC Name[4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol
SMILESCCN(Cc1ccc(CN(CC)c2ccc(C(O)(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c(C)c2)cc1)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C60H72N6O2/c1-13-65(55-35-37-57(43(3)39-55)59(67,47-19-27-51(28-20-47)61(5)6)48-21-29-52(30-22-48)62(7)8)41-45-15-17-46(18-16-45)42-66(14-2)56-36-38-58(44(4)40-56)60(68,49-23-31-53(32-24-49)63(9)10)50-25-33-54(34-26-50)64(11)12/h15-40,67-68H,13-14,41-42H2,1-12H3
InChIKeyLWSZZANQSHFWJM-UHFFFAOYSA-N
XLogP11.19
TPSA59.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.28
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol?
The IUPAC name of [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol (CID 71440620) is [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol.
What is the SMILES notation for [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol?
The canonical SMILES for [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol is CCN(Cc1ccc(CN(CC)c2ccc(C(O)(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c(C)c2)cc1)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol?
The InChIKey is LWSZZANQSHFWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N6O2/c1-13-65(55-35-37-57(43(3)39-55)59(67,47-19-27-51(28-20-47)61(5)6)48-21-29-52(30-22-48)62(7)8)41-45-15-17-46(18-16-45)42-66(14-2)56-36-38-58(44(4)40-56)60(68,49-23-31-53(32-24-49)63(9)10)50-25-33-54(34-26-50)64(11)12/h15-40,67-68H,13-14,41-42H2,1-12H3.
What are the key properties of [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol?
[4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol has a molecular weight of 909.28 g/mol, XLogP of 11.19, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]-bis[4-(dimethylamino)phenyl]methanol is sourced from PubChem (CID 71440620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).