(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium

C33H56N2+2 — CID 122366089

IUPAC(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium
SMILESCC(C)(C)c1cc(C[NH2+]CCC[NH2+]Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H54N2/c1-30(2,3)26-16-24(17-27(20-26)31(4,5)6)22-34-14-13-15-35-23-25-18-28(32(7,8)9)21-29(19-25)33(10,11)12/h16-21,34-35H,13-15,22-23H2,1-12H3/p+2
InChIKeyFZSIGHKBYVHKLU-UHFFFAOYSA-P
MW480.83 g/mol
LogP6.09
Rot. Bonds8

About (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium

(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium (PubChem CID 122366089) has the molecular formula C33H56N2+2 and a molecular weight of 480.83 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium
PubChem CID122366089
Molecular FormulaC33H56N2+2
Molecular Weight480.83 g/mol
Exact Mass480.44
IUPAC Name(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium
SMILESCC(C)(C)c1cc(C[NH2+]CCC[NH2+]Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H54N2/c1-30(2,3)26-16-24(17-27(20-26)31(4,5)6)22-34-14-13-15-35-23-25-18-28(32(7,8)9)21-29(19-25)33(10,11)12/h16-21,34-35H,13-15,22-23H2,1-12H3/p+2
InChIKeyFZSIGHKBYVHKLU-UHFFFAOYSA-P
XLogP6.09
TPSA33.22 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium?
The IUPAC name of (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium (CID 122366089) is (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium.
What is the SMILES notation for (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium?
The canonical SMILES for (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium is CC(C)(C)c1cc(C[NH2+]CCC[NH2+]Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium?
The InChIKey is FZSIGHKBYVHKLU-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H54N2/c1-30(2,3)26-16-24(17-27(20-26)31(4,5)6)22-34-14-13-15-35-23-25-18-28(32(7,8)9)21-29(19-25)33(10,11)12/h16-21,34-35H,13-15,22-23H2,1-12H3/p+2.
What are the key properties of (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium?
(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium has a molecular weight of 480.83 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium is sourced from PubChem (CID 122366089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).