4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium

C62H72N6O6+2 — CID 136745339

IUPAC4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc([N+]#N)ccc1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc([N+]#N)ccc1O)C2
InChIInChI=1S/C62H70N6O6/c1-59(2,3)47-25-37-21-41-29-49(61(7,8)9)31-43(57(41)73-19-17-65-35-45-33-51(67-63)13-15-53(45)69)23-39-27-48(60(4,5)6)28-40(56(39)72)24-44-32-50(62(10,11)12)30-42(22-38(26-47)55(37)71)58(44)74-20-18-66-36-46-34-52(68-64)14-16-54(46)70/h13-16,25-36H,17-24H2,1-12H3,(H2-2,65,66,69,70,71,72)/p+2
InChIKeyUGZPOXXJRGGYTD-UHFFFAOYSA-P
MW997.29 g/mol
LogP14.34
Rot. Bonds10

About 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium

4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium (PubChem CID 136745339) has the molecular formula C62H72N6O6+2 and a molecular weight of 997.29 g/mol. Its IUPAC name is 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium.

Molecular Properties

Compound Name4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium
PubChem CID136745339
Molecular FormulaC62H72N6O6+2
Molecular Weight997.29 g/mol
Exact Mass996.55
IUPAC Name4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc([N+]#N)ccc1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc([N+]#N)ccc1O)C2
InChIInChI=1S/C62H70N6O6/c1-59(2,3)47-25-37-21-41-29-49(61(7,8)9)31-43(57(41)73-19-17-65-35-45-33-51(67-63)13-15-53(45)69)23-39-27-48(60(4,5)6)28-40(56(39)72)24-44-32-50(62(10,11)12)30-42(22-38(26-47)55(37)71)58(44)74-20-18-66-36-46-34-52(68-64)14-16-54(46)70/h13-16,25-36H,17-24H2,1-12H3,(H2-2,65,66,69,70,71,72)/p+2
InChIKeyUGZPOXXJRGGYTD-UHFFFAOYSA-P
XLogP14.34
TPSA180.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.29
LogP ≤ 514.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium?
The IUPAC name of 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium (CID 136745339) is 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium.
What is the SMILES notation for 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium?
The canonical SMILES for 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc([N+]#N)ccc1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC/N=C/c1cc([N+]#N)ccc1O)C2.
What is the InChIKey of 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium?
The InChIKey is UGZPOXXJRGGYTD-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H70N6O6/c1-59(2,3)47-25-37-21-41-29-49(61(7,8)9)31-43(57(41)73-19-17-65-35-45-33-51(67-63)13-15-53(45)69)23-39-27-48(60(4,5)6)28-40(56(39)72)24-44-32-50(62(10,11)12)30-42(22-38(26-47)55(37)71)58(44)74-20-18-66-36-46-34-52(68-64)14-16-54(46)70/h13-16,25-36H,17-24H2,1-12H3,(H2-2,65,66,69,70,71,72)/p+2.
What are the key properties of 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium?
4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium has a molecular weight of 997.29 g/mol, XLogP of 14.34, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(5-diazonio-2-hydroxyphenyl)methylideneamino]ethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyliminomethyl]benzenediazonium is sourced from PubChem (CID 136745339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).