(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium

C28H46N2+2 — CID 154614802

IUPAC(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCCC(C)c1ccc([N+](C)(C)CCCC[N+](C)(C)c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C28H46N2/c1-9-23(3)25-13-17-27(18-14-25)29(5,6)21-11-12-22-30(7,8)28-19-15-26(16-20-28)24(4)10-2/h13-20,23-24H,9-12,21-22H2,1-8H3/q+2
InChIKeyYMUPNXOCKNSYCD-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.33
Rot. Bonds11

About (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium

(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium (PubChem CID 154614802) has the molecular formula C28H46N2+2 and a molecular weight of 410.69 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium
PubChem CID154614802
Molecular FormulaC28H46N2+2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCCC(C)c1ccc([N+](C)(C)CCCC[N+](C)(C)c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C28H46N2/c1-9-23(3)25-13-17-27(18-14-25)29(5,6)21-11-12-22-30(7,8)28-19-15-26(16-20-28)24(4)10-2/h13-20,23-24H,9-12,21-22H2,1-8H3/q+2
InChIKeyYMUPNXOCKNSYCD-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium with MolForge

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Related Compounds

(4-butan-2-ylphenyl)-trimethylazanium;methane
CID 158922564
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161
(4-butan-2-ylphenyl)methyl-trihexylazanium
CID 20611640
1-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 4962685
(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
CID 59814904
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
CID 20584038
hexyl-dimethyl-(4-methylphenyl)azanium chloride
CID 20509090
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
CID 169426198

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium?
The IUPAC name of (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium (CID 154614802) is (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium?
The canonical SMILES for (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium is CCC(C)c1ccc([N+](C)(C)CCCC[N+](C)(C)c2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium?
The InChIKey is YMUPNXOCKNSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2/c1-9-23(3)25-13-17-27(18-14-25)29(5,6)21-11-12-22-30(7,8)28-19-15-26(16-20-28)24(4)10-2/h13-20,23-24H,9-12,21-22H2,1-8H3/q+2.
What are the key properties of (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium?
(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium has a molecular weight of 410.69 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 154614802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).