potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate

C20H18KN3O2 — CID 23662849

IUPACpotassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate
SMILESCC12CCC(C(=O)[O-])(c3nc4ccc5ncccc5c4nc31)C2(C)C.[K+]
InChIInChI=1S/C20H19N3O2.K/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16;/h4-7,10H,8-9H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyTYZOCVOFBYDEII-UHFFFAOYSA-M
MW371.48 g/mol
LogP-0.74
Rot. Bonds1

About potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate

potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate (PubChem CID 23662849) has the molecular formula C20H18KN3O2 and a molecular weight of 371.48 g/mol. Its IUPAC name is potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate.

Molecular Properties

Compound Namepotassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate
PubChem CID23662849
Molecular FormulaC20H18KN3O2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Namepotassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate
SMILESCC12CCC(C(=O)[O-])(c3nc4ccc5ncccc5c4nc31)C2(C)C.[K+]
InChIInChI=1S/C20H19N3O2.K/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16;/h4-7,10H,8-9H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyTYZOCVOFBYDEII-UHFFFAOYSA-M
XLogP-0.74
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate with MolForge

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Related Compounds

(1R,16R)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-1-carboxylate
CID 7109734
(1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate
CID 7597528
(1S,16S)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid
CID 907182
(1S,16S)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-1-carboxylic acid
CID 7070040
(1S,16R)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-1-carboxylic acid
CID 98135260
(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
CID 124500696
1,12,15,15-tetramethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-carboxylate
CID 4861023
12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 5172351
pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 40637384
6,7-dichloro-12,15,15-trimethyl-N-pyridin-2-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5197303
quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
CID 5261343
methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate
CID 98469684

Frequently Asked Questions

What is the IUPAC name of potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
The IUPAC name of potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate (CID 23662849) is potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate.
What is the SMILES notation for potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
The canonical SMILES for potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate is CC12CCC(C(=O)[O-])(c3nc4ccc5ncccc5c4nc31)C2(C)C.[K+].
What is the InChIKey of potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
The InChIKey is TYZOCVOFBYDEII-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N3O2.K/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16;/h4-7,10H,8-9H2,1-3H3,(H,24,25);/q;+1/p-1.
What are the key properties of potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate has a molecular weight of 371.48 g/mol, XLogP of -0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate is sourced from PubChem (CID 23662849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).