(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol

C40H48N4O2+2 — CID 6444555

IUPAC(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol
SMILESC/C=C1/C[N+]2(C)CCC34c5ccccc5N5C(O)C67C8CC9C%10(CC[N+]9(C)C/C8=C/C)c8ccccc8N(C(O)C6(C1CC32)C54)C%107
InChIInChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-25-11-7-9-13-29(25)41-33(37)39(27(23)19-31(37)43)35(45)42-30-14-10-8-12-26(30)38-16-18-44(4)22-24(6-2)28(20-32(38)44)40(39,34(38)42)36(41)46/h5-14,27-28,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-
InChIKeyLKJAAUJOYKUJFG-XIBKSJEISA-N
MW616.85 g/mol
LogP4.27
Rot. Bonds

About (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol

(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol (PubChem CID 6444555) has the molecular formula C40H48N4O2+2 and a molecular weight of 616.85 g/mol. Its IUPAC name is (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol.

Molecular Properties

Compound Name(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol
PubChem CID6444555
Molecular FormulaC40H48N4O2+2
Molecular Weight616.85 g/mol
Exact Mass616.38
IUPAC Name(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol
SMILESC/C=C1/C[N+]2(C)CCC34c5ccccc5N5C(O)C67C8CC9C%10(CC[N+]9(C)C/C8=C/C)c8ccccc8N(C(O)C6(C1CC32)C54)C%107
InChIInChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-25-11-7-9-13-29(25)41-33(37)39(27(23)19-31(37)43)35(45)42-30-14-10-8-12-26(30)38-16-18-44(4)22-24(6-2)28(20-32(38)44)40(39,34(38)42)36(41)46/h5-14,27-28,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-
InChIKeyLKJAAUJOYKUJFG-XIBKSJEISA-N
XLogP4.27
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.85
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
The IUPAC name of (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol (CID 6444555) is (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol.
What is the SMILES notation for (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
The canonical SMILES for (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol is C/C=C1/C[N+]2(C)CCC34c5ccccc5N5C(O)C67C8CC9C%10(CC[N+]9(C)C/C8=C/C)c8ccccc8N(C(O)C6(C1CC32)C54)C%107.
What is the InChIKey of (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
The InChIKey is LKJAAUJOYKUJFG-XIBKSJEISA-N. The full InChI is InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-25-11-7-9-13-29(25)41-33(37)39(27(23)19-31(37)43)35(45)42-30-14-10-8-12-26(30)38-16-18-44(4)22-24(6-2)28(20-32(38)44)40(39,34(38)42)36(41)46/h5-14,27-28,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-.
What are the key properties of (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol?
(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol has a molecular weight of 616.85 g/mol, XLogP of 4.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.010,26.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-9,25-diol is sourced from PubChem (CID 6444555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).