[4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium

C62H94N6+2 — CID 155642161

IUPAC[4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium
SMILESCC(C)CN(CC(C)C)c1ccc([NH+](c2ccc(N(CC(C)C)CC(C)C)cc2)c2ccc([NH+](c3ccc(N(CC(C)C)CC(C)C)cc3)c3ccc(N(CC(C)C)CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C62H92N6/c1-45(2)37-63(38-46(3)4)53-17-25-57(26-18-53)67(58-27-19-54(20-28-58)64(39-47(5)6)40-48(7)8)61-33-35-62(36-34-61)68(59-29-21-55(22-30-59)65(41-49(9)10)42-50(11)12)60-31-23-56(24-32-60)66(43-51(13)14)44-52(15)16/h17-36,45-52H,37-44H2,1-16H3/p+2
InChIKeyINGVZLYSYVSTRR-UHFFFAOYSA-P
MW923.48 g/mol
LogP14.52
Rot. Bonds26

About [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium

[4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium (PubChem CID 155642161) has the molecular formula C62H94N6+2 and a molecular weight of 923.48 g/mol. Its IUPAC name is [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium.

Molecular Properties

Compound Name[4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium
PubChem CID155642161
Molecular FormulaC62H94N6+2
Molecular Weight923.48 g/mol
Exact Mass922.75
IUPAC Name[4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium
SMILESCC(C)CN(CC(C)C)c1ccc([NH+](c2ccc(N(CC(C)C)CC(C)C)cc2)c2ccc([NH+](c3ccc(N(CC(C)C)CC(C)C)cc3)c3ccc(N(CC(C)C)CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C62H92N6/c1-45(2)37-63(38-46(3)4)53-17-25-57(26-18-53)67(58-27-19-54(20-28-58)64(39-47(5)6)40-48(7)8)61-33-35-62(36-34-61)68(59-29-21-55(22-30-59)65(41-49(9)10)42-50(11)12)60-31-23-56(24-32-60)66(43-51(13)14)44-52(15)16/h17-36,45-52H,37-44H2,1-16H3/p+2
InChIKeyINGVZLYSYVSTRR-UHFFFAOYSA-P
XLogP14.52
TPSA21.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.48
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium?
The IUPAC name of [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium (CID 155642161) is [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium.
What is the SMILES notation for [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium?
The canonical SMILES for [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium is CC(C)CN(CC(C)C)c1ccc([NH+](c2ccc(N(CC(C)C)CC(C)C)cc2)c2ccc([NH+](c3ccc(N(CC(C)C)CC(C)C)cc3)c3ccc(N(CC(C)C)CC(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium?
The InChIKey is INGVZLYSYVSTRR-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H92N6/c1-45(2)37-63(38-46(3)4)53-17-25-57(26-18-53)67(58-27-19-54(20-28-58)64(39-47(5)6)40-48(7)8)61-33-35-62(36-34-61)68(59-29-21-55(22-30-59)65(41-49(9)10)42-50(11)12)60-31-23-56(24-32-60)66(43-51(13)14)44-52(15)16/h17-36,45-52H,37-44H2,1-16H3/p+2.
What are the key properties of [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium?
[4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium has a molecular weight of 923.48 g/mol, XLogP of 14.52, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium is sourced from PubChem (CID 155642161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).