copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron

C77H115CuN11O15S3 — CID 56841498

IUPACcopper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron
SMILESCCCCOCC(O)CNC(C)(C)CC(C)(C)C.CCCCOCC(O)CNC(C)(C)CC(C)(C)C.CCCCOCC(O)CNC(C)(C)CC(C)(C)C.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2nc(nc3[n-]c(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)c1cc(S(=O)(=O)[O-])ccc31)-c1ccccc1-2.[Cu+2].[H+].[H+].[H+]
InChIInChI=1S/C32H16N8O9S3.3C15H33NO2.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32;3*1-7-8-9-18-11-13(17)10-16-15(5,6)12-14(2,3)4;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*13,16-17H,7-12H2,1-6H3;/q-2;;;;+2
InChIKeyKZRRXBNPIIGJQY-UHFFFAOYSA-N
MW1594.58 g/mol
LogP12.08
Rot. Bonds30

About copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron

copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron (PubChem CID 56841498) has the molecular formula C77H115CuN11O15S3 and a molecular weight of 1594.58 g/mol. Its IUPAC name is copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron.

Molecular Properties

Compound Namecopper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron
PubChem CID56841498
Molecular FormulaC77H115CuN11O15S3
Molecular Weight1594.58 g/mol
Exact Mass1592.70
IUPAC Namecopper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron
SMILESCCCCOCC(O)CNC(C)(C)CC(C)(C)C.CCCCOCC(O)CNC(C)(C)CC(C)(C)C.CCCCOCC(O)CNC(C)(C)CC(C)(C)C.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2nc(nc3[n-]c(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)c1cc(S(=O)(=O)[O-])ccc31)-c1ccccc1-2.[Cu+2].[H+].[H+].[H+]
InChIInChI=1S/C32H16N8O9S3.3C15H33NO2.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32;3*1-7-8-9-18-11-13(17)10-16-15(5,6)12-14(2,3)4;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*13,16-17H,7-12H2,1-6H3;/q-2;;;;+2
InChIKeyKZRRXBNPIIGJQY-UHFFFAOYSA-N
XLogP12.08
TPSA401.61 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001594.58
LogP ≤ 512.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
The IUPAC name of copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron (CID 56841498) is copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron.
What is the SMILES notation for copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
The canonical SMILES for copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron is CCCCOCC(O)CNC(C)(C)CC(C)(C)C.CCCCOCC(O)CNC(C)(C)CC(C)(C)C.CCCCOCC(O)CNC(C)(C)CC(C)(C)C.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2nc(nc3[n-]c(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)c1cc(S(=O)(=O)[O-])ccc31)-c1ccccc1-2.[Cu+2].[H+].[H+].[H+].
What is the InChIKey of copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
The InChIKey is KZRRXBNPIIGJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O9S3.3C15H33NO2.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32;3*1-7-8-9-18-11-13(17)10-16-15(5,6)12-14(2,3)4;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*13,16-17H,7-12H2,1-6H3;/q-2;;;;+2.
What are the key properties of copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron has a molecular weight of 1594.58 g/mol, XLogP of 12.08, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tris(1-butoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol);2,11,20,29,38,39-hexaza-37,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron is sourced from PubChem (CID 56841498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).