N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine

C41H55N11O — CID 123732651

IUPACN,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine
SMILESCCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(-n2cc(CN3CCCNCN(Cc4cn[nH]n4)CCCNCC3)nn2)cc1
InChIInChI=1S/C41H55N11O/c1-4-40(41(34-10-6-5-7-11-34)35-14-18-39(19-15-35)53-27-26-49(2)3)33-12-16-38(17-13-33)52-31-37(46-48-52)30-50-23-9-21-43-32-51(24-8-20-42-22-25-50)29-36-28-44-47-45-36/h5-7,10-19,28,31,42-43H,4,8-9,20-27,29-30,32H2,1-3H3,(H,44,45,47)
InChIKeyBOZHZMKUYHVOER-UHFFFAOYSA-N
MW717.97 g/mol
LogP4.93
Rot. Bonds13

About N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine (PubChem CID 123732651) has the molecular formula C41H55N11O and a molecular weight of 717.97 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine
PubChem CID123732651
Molecular FormulaC41H55N11O
Molecular Weight717.97 g/mol
Exact Mass717.46
IUPAC NameN,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine
SMILESCCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(-n2cc(CN3CCCNCN(Cc4cn[nH]n4)CCCNCC3)nn2)cc1
InChIInChI=1S/C41H55N11O/c1-4-40(41(34-10-6-5-7-11-34)35-14-18-39(19-15-35)53-27-26-49(2)3)33-12-16-38(17-13-33)52-31-37(46-48-52)30-50-23-9-21-43-32-51(24-8-20-42-22-25-50)29-36-28-44-47-45-36/h5-7,10-19,28,31,42-43H,4,8-9,20-27,29-30,32H2,1-3H3,(H,44,45,47)
InChIKeyBOZHZMKUYHVOER-UHFFFAOYSA-N
XLogP4.93
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.97
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine (CID 123732651) is N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine is CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(-n2cc(CN3CCCNCN(Cc4cn[nH]n4)CCCNCC3)nn2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine?
The InChIKey is BOZHZMKUYHVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N11O/c1-4-40(41(34-10-6-5-7-11-34)35-14-18-39(19-15-35)53-27-26-49(2)3)33-12-16-38(17-13-33)52-31-37(46-48-52)30-50-23-9-21-43-32-51(24-8-20-42-22-25-50)29-36-28-44-47-45-36/h5-7,10-19,28,31,42-43H,4,8-9,20-27,29-30,32H2,1-3H3,(H,44,45,47).
What are the key properties of N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine has a molecular weight of 717.97 g/mol, XLogP of 4.93, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[1-phenyl-2-[4-[4-[[1-(2H-triazol-4-ylmethyl)-1,3,7,10-tetrazacyclotridec-7-yl]methyl]triazol-1-yl]phenyl]but-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 123732651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).