benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium

C48H48N3+3 — CID 101337215

IUPACbenzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium
SMILESc1ccc(C[NH2+]Cc2ccc(-c3cc(-c4ccc(C[NH2+]Cc5ccccc5)cc4)cc(-c4ccc(C[NH2+]Cc5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C48H45N3/c1-4-10-37(11-5-1)31-49-34-40-16-22-43(23-17-40)46-28-47(44-24-18-41(19-25-44)35-50-32-38-12-6-2-7-13-38)30-48(29-46)45-26-20-42(21-27-45)36-51-33-39-14-8-3-9-15-39/h1-30,49-51H,31-36H2/p+3
InChIKeySXAJWRDGYFNBSU-UHFFFAOYSA-Q
MW666.93 g/mol
LogP7.48
Rot. Bonds15

About benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium

benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium (PubChem CID 101337215) has the molecular formula C48H48N3+3 and a molecular weight of 666.93 g/mol. Its IUPAC name is benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium
PubChem CID101337215
Molecular FormulaC48H48N3+3
Molecular Weight666.93 g/mol
Exact Mass666.38
IUPAC Namebenzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium
SMILESc1ccc(C[NH2+]Cc2ccc(-c3cc(-c4ccc(C[NH2+]Cc5ccccc5)cc4)cc(-c4ccc(C[NH2+]Cc5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C48H45N3/c1-4-10-37(11-5-1)31-49-34-40-16-22-43(23-17-40)46-28-47(44-24-18-41(19-25-44)35-50-32-38-12-6-2-7-13-38)30-48(29-46)45-26-20-42(21-27-45)36-51-33-39-14-8-3-9-15-39/h1-30,49-51H,31-36H2/p+3
InChIKeySXAJWRDGYFNBSU-UHFFFAOYSA-Q
XLogP7.48
TPSA49.83 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.93
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium with MolForge

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Related Compounds

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CID 1894361
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1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]piperazine
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1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]piperidine
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N-benzyl-2-[(1R,3S)-3-phenylcyclohexyl]ethanamine
CID 162657653
N'-[[10-[(2-aminoethylamino)methyl]-9-anthryl]methyl]ethane-1,2-diamine
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US9205085, Msx-168
CID 284842

Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium?
The IUPAC name of benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium (CID 101337215) is benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium.
What is the SMILES notation for benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium?
The canonical SMILES for benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium is c1ccc(C[NH2+]Cc2ccc(-c3cc(-c4ccc(C[NH2+]Cc5ccccc5)cc4)cc(-c4ccc(C[NH2+]Cc5ccccc5)cc4)c3)cc2)cc1.
What is the InChIKey of benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium?
The InChIKey is SXAJWRDGYFNBSU-UHFFFAOYSA-Q. The full InChI is InChI=1S/C48H45N3/c1-4-10-37(11-5-1)31-49-34-40-16-22-43(23-17-40)46-28-47(44-24-18-41(19-25-44)35-50-32-38-12-6-2-7-13-38)30-48(29-46)45-26-20-42(21-27-45)36-51-33-39-14-8-3-9-15-39/h1-30,49-51H,31-36H2/p+3.
What are the key properties of benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium?
benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium has a molecular weight of 666.93 g/mol, XLogP of 7.48, 15 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[4-[3,5-bis[4-[(benzylazaniumyl)methyl]phenyl]phenyl]phenyl]methyl]azanium is sourced from PubChem (CID 101337215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).