3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine

C35H42Br2N8O2 — CID 129280904

IUPAC3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(CCn2cc(-c3cccc(-c4cn(CCc5ccc(OCCCN(C)C)c(Br)c5)nn4)c3)nn2)cc1Br
InChIInChI=1S/C35H42Br2N8O2/c1-38-15-5-19-46-34-11-9-26(21-30(34)36)13-17-44-24-32(39-41-44)28-7-4-8-29(23-28)33-25-45(42-40-33)18-14-27-10-12-35(31(37)22-27)47-20-6-16-43(2)3/h4,7-12,21-25,38H,5-6,13-20H2,1-3H3
InChIKeyWUSNCNHXVOWLCF-UHFFFAOYSA-N
MW766.58 g/mol
LogP6.53
Rot. Bonds18

About 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine

3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine (PubChem CID 129280904) has the molecular formula C35H42Br2N8O2 and a molecular weight of 766.58 g/mol. Its IUPAC name is 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine
PubChem CID129280904
Molecular FormulaC35H42Br2N8O2
Molecular Weight766.58 g/mol
Exact Mass764.18
IUPAC Name3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(CCn2cc(-c3cccc(-c4cn(CCc5ccc(OCCCN(C)C)c(Br)c5)nn4)c3)nn2)cc1Br
InChIInChI=1S/C35H42Br2N8O2/c1-38-15-5-19-46-34-11-9-26(21-30(34)36)13-17-44-24-32(39-41-44)28-7-4-8-29(23-28)33-25-45(42-40-33)18-14-27-10-12-35(31(37)22-27)47-20-6-16-43(2)3/h4,7-12,21-25,38H,5-6,13-20H2,1-3H3
InChIKeyWUSNCNHXVOWLCF-UHFFFAOYSA-N
XLogP6.53
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine
CID 129280871
3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine
CID 129281030
N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine
CID 163963700
N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-1-methylpyrrole-2-carboxamide
CID 44546761
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-methyl-2-[4-[3-(2-methylphenyl)phenyl]triazol-1-yl]ethanamine
CID 72915566
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
CID 129246784
6-[1-[2-(3-methoxyphenyl)ethyl]triazol-4-yl]-1H-benzimidazole
CID 53378966
2-[4-(3-bromo-4-methoxyphenyl)triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 166287260
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine (CID 129280904) is 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(CCn2cc(-c3cccc(-c4cn(CCc5ccc(OCCCN(C)C)c(Br)c5)nn4)c3)nn2)cc1Br.
What is the InChIKey of 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine?
The InChIKey is WUSNCNHXVOWLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Br2N8O2/c1-38-15-5-19-46-34-11-9-26(21-30(34)36)13-17-44-24-32(39-41-44)28-7-4-8-29(23-28)33-25-45(42-40-33)18-14-27-10-12-35(31(37)22-27)47-20-6-16-43(2)3/h4,7-12,21-25,38H,5-6,13-20H2,1-3H3.
What are the key properties of 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine?
3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine has a molecular weight of 766.58 g/mol, XLogP of 6.53, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 129280904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).