N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper

C47H68CuN11- — CID 156600010

IUPACN-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper
SMILESCCN(CC)C[N+]1=C2[N-]C(N=c3[n-]c(c4ccccc34)=[N+](CN(CC)CC)C3[N-]C(=[N+](CN(CC)CC)C4[N-]C1c1ccccc14)C1CCCCC13)C1CCCCC21.[Cu]
InChIInChI=1S/C47H68N11.Cu/c1-7-53(8-2)29-56-42-34-23-15-13-21-32(34)40(49-42)48-41-33-22-14-16-24-35(33)43(50-41)57(30-54(9-3)10-4)45-37-26-18-20-28-39(37)47(52-45)58(31-55(11-5)12-6)46-38-27-19-17-25-36(38)44(56)51-46;/h13,15,18,20-21,23,26,28,33,35-36,38,41,44-45,47H,7-12,14,16-17,19,22,24-25,27,29-31H2,1-6H3;/q-1;
InChIKeyRDRXTBJBCSRLHY-UHFFFAOYSA-N
MW850.68 g/mol
LogP6.76
Rot. Bonds12

About N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper

N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper (PubChem CID 156600010) has the molecular formula C47H68CuN11- and a molecular weight of 850.68 g/mol. Its IUPAC name is N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper.

Molecular Properties

Compound NameN-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper
PubChem CID156600010
Molecular FormulaC47H68CuN11-
Molecular Weight850.68 g/mol
Exact Mass849.50
IUPAC NameN-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper
SMILESCCN(CC)C[N+]1=C2[N-]C(N=c3[n-]c(c4ccccc34)=[N+](CN(CC)CC)C3[N-]C(=[N+](CN(CC)CC)C4[N-]C1c1ccccc14)C1CCCCC13)C1CCCCC21.[Cu]
InChIInChI=1S/C47H68N11.Cu/c1-7-53(8-2)29-56-42-34-23-15-13-21-32(34)40(49-42)48-41-33-22-14-16-24-35(33)43(50-41)57(30-54(9-3)10-4)45-37-26-18-20-28-39(37)47(52-45)58(31-55(11-5)12-6)46-38-27-19-17-25-36(38)44(56)51-46;/h13,15,18,20-21,23,26,28,33,35-36,38,41,44-45,47H,7-12,14,16-17,19,22,24-25,27,29-31H2,1-6H3;/q-1;
InChIKeyRDRXTBJBCSRLHY-UHFFFAOYSA-N
XLogP6.76
TPSA87.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper?
The IUPAC name of N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper (CID 156600010) is N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper.
What is the SMILES notation for N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper?
The canonical SMILES for N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper is CCN(CC)C[N+]1=C2[N-]C(N=c3[n-]c(c4ccccc34)=[N+](CN(CC)CC)C3[N-]C(=[N+](CN(CC)CC)C4[N-]C1c1ccccc14)C1CCCCC13)C1CCCCC21.[Cu].
What is the InChIKey of N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper?
The InChIKey is RDRXTBJBCSRLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N11.Cu/c1-7-53(8-2)29-56-42-34-23-15-13-21-32(34)40(49-42)48-41-33-22-14-16-24-35(33)43(50-41)57(30-54(9-3)10-4)45-37-26-18-20-28-39(37)47(52-45)58(31-55(11-5)12-6)46-38-27-19-17-25-36(38)44(56)51-46;/h13,15,18,20-21,23,26,28,33,35-36,38,41,44-45,47H,7-12,14,16-17,19,22,24-25,27,29-31H2,1-6H3;/q-1;.
What are the key properties of N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper?
N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper has a molecular weight of 850.68 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[11,20-bis(diethylaminomethyl)-29-aza-2,11,20-triazonia-37,38,39,40-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,10,13,15,17,20,29,31,33,35-decaen-2-yl]methyl]-N-ethylethanamine;copper is sourced from PubChem (CID 156600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).