26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

C54H50N4O4+2 — CID 10772009

IUPAC26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESOc1c2cccc1Cc1cccc(c1OCCC[n+]1ccc(-c3ccncc3)cc1)Cc1cccc(c1O)Cc1cccc(c1OCCC[n+]1ccc(-c3ccncc3)cc1)C2
InChIInChI=1S/C54H48N4O4/c59-51-43-7-1-8-44(51)36-48-12-4-14-50(54(48)62-34-6-28-58-31-21-42(22-32-58)40-17-25-56-26-18-40)38-46-10-2-9-45(52(46)60)37-49-13-3-11-47(35-43)53(49)61-33-5-27-57-29-19-41(20-30-57)39-15-23-55-24-16-39/h1-4,7-26,29-32H,5-6,27-28,33-38H2/p+2
InChIKeyGMCIGRFYBGHKJA-UHFFFAOYSA-P
MW819.02 g/mol
LogP9.41
Rot. Bonds12

About 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (PubChem CID 10772009) has the molecular formula C54H50N4O4+2 and a molecular weight of 819.02 g/mol. Its IUPAC name is 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.

Molecular Properties

Compound Name26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
PubChem CID10772009
Molecular FormulaC54H50N4O4+2
Molecular Weight819.02 g/mol
Exact Mass818.38
IUPAC Name26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESOc1c2cccc1Cc1cccc(c1OCCC[n+]1ccc(-c3ccncc3)cc1)Cc1cccc(c1O)Cc1cccc(c1OCCC[n+]1ccc(-c3ccncc3)cc1)C2
InChIInChI=1S/C54H48N4O4/c59-51-43-7-1-8-44(51)36-48-12-4-14-50(54(48)62-34-6-28-58-31-21-42(22-32-58)40-17-25-56-26-18-40)38-46-10-2-9-45(52(46)60)37-49-13-3-11-47(35-43)53(49)61-33-5-27-57-29-19-41(20-30-57)39-15-23-55-24-16-39/h1-4,7-26,29-32H,5-6,27-28,33-38H2/p+2
InChIKeyGMCIGRFYBGHKJA-UHFFFAOYSA-P
XLogP9.41
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The IUPAC name of 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (CID 10772009) is 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.
What is the SMILES notation for 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The canonical SMILES for 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is Oc1c2cccc1Cc1cccc(c1OCCC[n+]1ccc(-c3ccncc3)cc1)Cc1cccc(c1O)Cc1cccc(c1OCCC[n+]1ccc(-c3ccncc3)cc1)C2.
What is the InChIKey of 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The InChIKey is GMCIGRFYBGHKJA-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H48N4O4/c59-51-43-7-1-8-44(51)36-48-12-4-14-50(54(48)62-34-6-28-58-31-21-42(22-32-58)40-17-25-56-26-18-40)38-46-10-2-9-45(52(46)60)37-49-13-3-11-47(35-43)53(49)61-33-5-27-57-29-19-41(20-30-57)39-15-23-55-24-16-39/h1-4,7-26,29-32H,5-6,27-28,33-38H2/p+2.
What are the key properties of 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol has a molecular weight of 819.02 g/mol, XLogP of 9.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is sourced from PubChem (CID 10772009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).