(1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene

C27H20N4O2+2 — CID 59895363

IUPAC(1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene
SMILESCc1cccc2c1O[C@@]13Oc4c(cccc4N=[N+]1c1ccccc1)Cc1cccc(c1)[N+]3=N2
InChIInChI=1S/C27H20N4O2/c1-18-8-5-14-23-25(18)32-27-30(21-11-3-2-4-12-21)29-24-15-7-10-20(26(24)33-27)16-19-9-6-13-22(17-19)31(27)28-23/h2-15,17H,16H2,1H3/q+2/t27-/m1/s1
InChIKeyOWSGSHLMLSLUEY-HHHXNRCGSA-N
MW432.48 g/mol
LogP6.85
Rot. Bonds1

About (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene

(1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene (PubChem CID 59895363) has the molecular formula C27H20N4O2+2 and a molecular weight of 432.48 g/mol. Its IUPAC name is (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene.

Molecular Properties

Compound Name(1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene
PubChem CID59895363
Molecular FormulaC27H20N4O2+2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name(1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene
SMILESCc1cccc2c1O[C@@]13Oc4c(cccc4N=[N+]1c1ccccc1)Cc1cccc(c1)[N+]3=N2
InChIInChI=1S/C27H20N4O2/c1-18-8-5-14-23-25(18)32-27-30(21-11-3-2-4-12-21)29-24-15-7-10-20(26(24)33-27)16-19-9-6-13-22(17-19)31(27)28-23/h2-15,17H,16H2,1H3/q+2/t27-/m1/s1
InChIKeyOWSGSHLMLSLUEY-HHHXNRCGSA-N
XLogP6.85
TPSA49.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene?
The IUPAC name of (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene (CID 59895363) is (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene.
What is the SMILES notation for (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene?
The canonical SMILES for (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene is Cc1cccc2c1O[C@@]13Oc4c(cccc4N=[N+]1c1ccccc1)Cc1cccc(c1)[N+]3=N2.
What is the InChIKey of (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene?
The InChIKey is OWSGSHLMLSLUEY-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H20N4O2/c1-18-8-5-14-23-25(18)32-27-30(21-11-3-2-4-12-21)29-24-15-7-10-20(26(24)33-27)16-19-9-6-13-22(17-19)31(27)28-23/h2-15,17H,16H2,1H3/q+2/t27-/m1/s1.
What are the key properties of (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene?
(1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene has a molecular weight of 432.48 g/mol, XLogP of 6.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene is sourced from PubChem (CID 59895363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).