[(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium

C22H21N2O4+ — CID 163662968

IUPAC[(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium
SMILESC#[N+][C@@]12c3cc4c(cc3C[C@H](C)[C@@H]1c1ccc3c(c1CN2C)OCO3)OCO4
InChIInChI=1S/C22H21N2O4/c1-12-6-13-7-18-19(27-10-26-18)8-16(13)22(23-2)20(12)14-4-5-17-21(28-11-25-17)15(14)9-24(22)3/h2,4-5,7-8,12,20H,6,9-11H2,1,3H3/q+1/t12-,20+,22+/m0/s1
InChIKeyFIMLXSXLELUAFJ-IPLWYIACSA-N
MW377.42 g/mol
LogP3.68
Rot. Bonds

About [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium

[(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium (PubChem CID 163662968) has the molecular formula C22H21N2O4+ and a molecular weight of 377.42 g/mol. Its IUPAC name is [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium
PubChem CID163662968
Molecular FormulaC22H21N2O4+
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name[(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium
SMILESC#[N+][C@@]12c3cc4c(cc3C[C@H](C)[C@@H]1c1ccc3c(c1CN2C)OCO3)OCO4
InChIInChI=1S/C22H21N2O4/c1-12-6-13-7-18-19(27-10-26-18)8-16(13)22(23-2)20(12)14-4-5-17-21(28-11-25-17)15(14)9-24(22)3/h2,4-5,7-8,12,20H,6,9-11H2,1,3H3/q+1/t12-,20+,22+/m0/s1
InChIKeyFIMLXSXLELUAFJ-IPLWYIACSA-N
XLogP3.68
TPSA44.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium?
The IUPAC name of [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium (CID 163662968) is [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium.
What is the SMILES notation for [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium?
The canonical SMILES for [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium is C#[N+][C@@]12c3cc4c(cc3C[C@H](C)[C@@H]1c1ccc3c(c1CN2C)OCO3)OCO4.
What is the InChIKey of [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium?
The InChIKey is FIMLXSXLELUAFJ-IPLWYIACSA-N. The full InChI is InChI=1S/C22H21N2O4/c1-12-6-13-7-18-19(27-10-26-18)8-16(13)22(23-2)20(12)14-4-5-17-21(28-11-25-17)15(14)9-24(22)3/h2,4-5,7-8,12,20H,6,9-11H2,1,3H3/q+1/t12-,20+,22+/m0/s1.
What are the key properties of [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium?
[(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium has a molecular weight of 377.42 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium is sourced from PubChem (CID 163662968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).