(1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene

C22H16NO2+ — CID 11896403

IUPAC(1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)[C@@H]1[NH2+][C@H](O3)c2ccc3ccccc3c2O1
InChIInChI=1S/C22H15NO2/c1-3-7-15-13(5-1)9-11-17-19(15)24-22-18-12-10-14-6-2-4-8-16(14)20(18)25-21(17)23-22/h1-12,21-23H/p+1/t21-,22-/m1/s1
InChIKeyNGDQJIWFLXLAPA-FGZHOGPDSA-O
MW326.38 g/mol
LogP4.04
Rot. Bonds

About (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene

(1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene (PubChem CID 11896403) has the molecular formula C22H16NO2+ and a molecular weight of 326.38 g/mol. Its IUPAC name is (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene.

Molecular Properties

Compound Name(1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene
PubChem CID11896403
Molecular FormulaC22H16NO2+
Molecular Weight326.38 g/mol
Exact Mass326.12
IUPAC Name(1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)[C@@H]1[NH2+][C@H](O3)c2ccc3ccccc3c2O1
InChIInChI=1S/C22H15NO2/c1-3-7-15-13(5-1)9-11-17-19(15)24-22-18-12-10-14-6-2-4-8-16(14)20(18)25-21(17)23-22/h1-12,21-23H/p+1/t21-,22-/m1/s1
InChIKeyNGDQJIWFLXLAPA-FGZHOGPDSA-O
XLogP4.04
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene?
The IUPAC name of (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene (CID 11896403) is (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene.
What is the SMILES notation for (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene?
The canonical SMILES for (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene is c1ccc2c3c(ccc2c1)[C@@H]1[NH2+][C@H](O3)c2ccc3ccccc3c2O1.
What is the InChIKey of (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene?
The InChIKey is NGDQJIWFLXLAPA-FGZHOGPDSA-O. The full InChI is InChI=1S/C22H15NO2/c1-3-7-15-13(5-1)9-11-17-19(15)24-22-18-12-10-14-6-2-4-8-16(14)20(18)25-21(17)23-22/h1-12,21-23H/p+1/t21-,22-/m1/s1.
What are the key properties of (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene?
(1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene has a molecular weight of 326.38 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene is sourced from PubChem (CID 11896403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).