25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

C36H48N4O2 — CID 163127291

IUPAC25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
SMILES[O-][NH+]1CC=c2c([nH]c3ccccc23)=C1C1=CC2(O)CCC=CCCCCN3CCC1C1(CCC=CCCCCNC21)C3
InChIInChI=1S/C36H48N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-17,25,30,34,37-38,40-41H,3-4,7-8,11-14,18-24,26H2
InChIKeyDUSQVGLQEIEJKG-UHFFFAOYSA-N
MW568.81 g/mol
LogP3.43
Rot. Bonds1

About 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (PubChem CID 163127291) has the molecular formula C36H48N4O2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
PubChem CID163127291
Molecular FormulaC36H48N4O2
Molecular Weight568.81 g/mol
Exact Mass568.38
IUPAC Name25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
SMILES[O-][NH+]1CC=c2c([nH]c3ccccc23)=C1C1=CC2(O)CCC=CCCCCN3CCC1C1(CCC=CCCCCNC21)C3
InChIInChI=1S/C36H48N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-17,25,30,34,37-38,40-41H,3-4,7-8,11-14,18-24,26H2
InChIKeyDUSQVGLQEIEJKG-UHFFFAOYSA-N
XLogP3.43
TPSA78.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.81
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (CID 163127291) is 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is [O-][NH+]1CC=c2c([nH]c3ccccc23)=C1C1=CC2(O)CCC=CCCCCN3CCC1C1(CCC=CCCCCNC21)C3.
What is the InChIKey of 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The InChIKey is DUSQVGLQEIEJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-17,25,30,34,37-38,40-41H,3-4,7-8,11-14,18-24,26H2.
What are the key properties of 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol has a molecular weight of 568.81 g/mol, XLogP of 3.43, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 163127291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).