copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine

C50H56CuN9O3S — CID 119057786

IUPACcopper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+].[H+]
InChIInChI=1S/C32H16N8O3S.C18H39N.Cu/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);2-19H2,1H3;/q-2;;+1/p+1
InChIKeyADTXIVBMNFZCOW-UHFFFAOYSA-O
MW926.67 g/mol
LogP11.69
Rot. Bonds17

About copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine

copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine (PubChem CID 119057786) has the molecular formula C50H56CuN9O3S and a molecular weight of 926.67 g/mol. Its IUPAC name is copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine.

Molecular Properties

Compound Namecopper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine
PubChem CID119057786
Molecular FormulaC50H56CuN9O3S
Molecular Weight926.67 g/mol
Exact Mass925.35
IUPAC Namecopper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+].[H+]
InChIInChI=1S/C32H16N8O3S.C18H39N.Cu/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);2-19H2,1H3;/q-2;;+1/p+1
InChIKeyADTXIVBMNFZCOW-UHFFFAOYSA-O
XLogP11.69
TPSA185.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.67
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine?
The IUPAC name of copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine (CID 119057786) is copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine.
What is the SMILES notation for copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine?
The canonical SMILES for copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine is CCCCCCCCCCCCCCCCCCN.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+].[H+].
What is the InChIKey of copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine?
The InChIKey is ADTXIVBMNFZCOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H16N8O3S.C18H39N.Cu/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);2-19H2,1H3;/q-2;;+1/p+1.
What are the key properties of copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine?
copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine has a molecular weight of 926.67 g/mol, XLogP of 11.69, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6-sulfonic acid;hydron;octadecan-1-amine is sourced from PubChem (CID 119057786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).