1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane

C40H52N2+2 — CID 155773628

IUPAC1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane
SMILESc1cc([N+]23CC4CC(CC(C4)C2)C3)ccc1C12CC3CC(C1)CC(c1ccc([N+]45CC6CC(CC(C6)C4)C5)cc1)(C3)C2
InChIInChI=1S/C40H52N2/c1-5-37(41-20-27-9-28(21-41)11-29(10-27)22-41)6-2-35(1)39-16-33-15-34(17-39)19-40(18-33,26-39)36-3-7-38(8-4-36)42-23-30-12-31(24-42)14-32(13-30)25-42/h1-8,27-34H,9-26H2/q+2
InChIKeyZWDTULGINVTRFV-UHFFFAOYSA-N
MW560.87 g/mol
LogP8.21
Rot. Bonds4

About 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane

1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane (PubChem CID 155773628) has the molecular formula C40H52N2+2 and a molecular weight of 560.87 g/mol. Its IUPAC name is 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane
PubChem CID155773628
Molecular FormulaC40H52N2+2
Molecular Weight560.87 g/mol
Exact Mass560.41
IUPAC Name1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane
SMILESc1cc([N+]23CC4CC(CC(C4)C2)C3)ccc1C12CC3CC(C1)CC(c1ccc([N+]45CC6CC(CC(C6)C4)C5)cc1)(C3)C2
InChIInChI=1S/C40H52N2/c1-5-37(41-20-27-9-28(21-41)11-29(10-27)22-41)6-2-35(1)39-16-33-15-34(17-39)19-40(18-33,26-39)36-3-7-38(8-4-36)42-23-30-12-31(24-42)14-32(13-30)25-42/h1-8,27-34H,9-26H2/q+2
InChIKeyZWDTULGINVTRFV-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane with MolForge

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Related Compounds

1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 91277770
[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate
CID 122191570
1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane
CID 130197511
3-(4-aminophenyl)adamantan-1-ol
CID 2834348
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
CID 139195042
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
1,3-bis(3-bromophenyl)adamantane
CID 13449972
[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
CID 1377968
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
CID 158364084

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane (CID 155773628) is 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane is c1cc([N+]23CC4CC(CC(C4)C2)C3)ccc1C12CC3CC(C1)CC(c1ccc([N+]45CC6CC(CC(C6)C4)C5)cc1)(C3)C2.
What is the InChIKey of 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane?
The InChIKey is ZWDTULGINVTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2/c1-5-37(41-20-27-9-28(21-41)11-29(10-27)22-41)6-2-35(1)39-16-33-15-34(17-39)19-40(18-33,26-39)36-3-7-38(8-4-36)42-23-30-12-31(24-42)14-32(13-30)25-42/h1-8,27-34H,9-26H2/q+2.
What are the key properties of 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane?
1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane has a molecular weight of 560.87 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 155773628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).