(28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol

C40H48N4O4+2 — CID 6444552

IUPAC(28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
SMILESC[N+]12CCC34c5ccccc5N5C6C(C(C(CC31)/C(=C/CO)C2)C54O)N1c2ccccc2C23CC[N+]4(C)C/C(=C\CO)C(CC24)C6C13O
InChIInChI=1S/C40H48N4O4/c1-43-15-13-37-27-7-3-5-9-29(27)41-36-34-26-20-32-38(14-16-44(32,2)22-24(26)12-18-46)28-8-4-6-10-30(28)42(40(34,38)48)35(36)33(39(37,41)47)25(19-31(37)43)23(21-43)11-17-45/h3-12,25-26,31-36,45-48H,13-22H2,1-2H3/q+2/b23-11+,24-12+
InChIKeyRKYPLHDPBFEFNA-ASIDMNOUSA-N
MW648.85 g/mol
LogP2.22
Rot. Bonds2

About (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol

(28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol (PubChem CID 6444552) has the molecular formula C40H48N4O4+2 and a molecular weight of 648.85 g/mol. Its IUPAC name is (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol.

Molecular Properties

Compound Name(28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
PubChem CID6444552
Molecular FormulaC40H48N4O4+2
Molecular Weight648.85 g/mol
Exact Mass648.37
IUPAC Name(28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
SMILESC[N+]12CCC34c5ccccc5N5C6C(C(C(CC31)/C(=C/CO)C2)C54O)N1c2ccccc2C23CC[N+]4(C)C/C(=C\CO)C(CC24)C6C13O
InChIInChI=1S/C40H48N4O4/c1-43-15-13-37-27-7-3-5-9-29(27)41-36-34-26-20-32-38(14-16-44(32,2)22-24(26)12-18-46)28-8-4-6-10-30(28)42(40(34,38)48)35(36)33(39(37,41)47)25(19-31(37)43)23(21-43)11-17-45/h3-12,25-26,31-36,45-48H,13-22H2,1-2H3/q+2/b23-11+,24-12+
InChIKeyRKYPLHDPBFEFNA-ASIDMNOUSA-N
XLogP2.22
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.85
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
The IUPAC name of (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol (CID 6444552) is (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol.
What is the SMILES notation for (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
The canonical SMILES for (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol is C[N+]12CCC34c5ccccc5N5C6C(C(C(CC31)/C(=C/CO)C2)C54O)N1c2ccccc2C23CC[N+]4(C)C/C(=C\CO)C(CC24)C6C13O.
What is the InChIKey of (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
The InChIKey is RKYPLHDPBFEFNA-ASIDMNOUSA-N. The full InChI is InChI=1S/C40H48N4O4/c1-43-15-13-37-27-7-3-5-9-29(27)41-36-34-26-20-32-38(14-16-44(32,2)22-24(26)12-18-46)28-8-4-6-10-30(28)42(40(34,38)48)35(36)33(39(37,41)47)25(19-31(37)43)23(21-43)11-17-45/h3-12,25-26,31-36,45-48H,13-22H2,1-2H3/q+2/b23-11+,24-12+.
What are the key properties of (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol?
(28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol has a molecular weight of 648.85 g/mol, XLogP of 2.22, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol is sourced from PubChem (CID 6444552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).