7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane

C21H37N2+ — CID 76844423

IUPAC7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane
SMILESCC1C(C)C2CC3C(C)C(C)C4CCCC(C5CCCC1N25)[NH+]43
InChIInChI=1S/C21H36N2/c1-12-14(3)20-11-21-15(4)13(2)17-8-6-10-19(23(17)21)18-9-5-7-16(12)22(18)20/h12-21H,5-11H2,1-4H3/p+1
InChIKeyYEVLKIVBDKJHCW-UHFFFAOYSA-O
MW317.54 g/mol
LogP2.73
Rot. Bonds

About 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane

7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane (PubChem CID 76844423) has the molecular formula C21H37N2+ and a molecular weight of 317.54 g/mol. Its IUPAC name is 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane.

Molecular Properties

Compound Name7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane
PubChem CID76844423
Molecular FormulaC21H37N2+
Molecular Weight317.54 g/mol
Exact Mass317.30
IUPAC Name7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane
SMILESCC1C(C)C2CC3C(C)C(C)C4CCCC(C5CCCC1N25)[NH+]43
InChIInChI=1S/C21H36N2/c1-12-14(3)20-11-21-15(4)13(2)17-8-6-10-19(23(17)21)18-9-5-7-16(12)22(18)20/h12-21H,5-11H2,1-4H3/p+1
InChIKeyYEVLKIVBDKJHCW-UHFFFAOYSA-O
XLogP2.73
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

18-Aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane
CID 74017988
(3aR,7aS)-2-[2-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]propyl]-6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 129237725
3-[2-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-2-methylpropyl]-1-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 132034485
5-Tert-butyl-3-(6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-4-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 134228091
2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
CID 135172114
12-(2-Pyrrolidin-1-ylethyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosan-17-amine
CID 155044046
2-ethyl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
CID 155392713
4-Propan-2-yl-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine;5-propan-2-yl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 164875132
4-Methyl-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine;5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 164875170
(3aS,7aR)-2-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]propyl]-6-propan-2-yl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 167135424
3'-Tert-butyl-6,6-dimethylspiro[1,2,3,4,7,8a-hexahydropyrrolo[1,2-a]pyrazine-8,6'-3,8-diazabicyclo[3.2.1]octane]
CID 170392485
(4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 170423137

Frequently Asked Questions

What is the IUPAC name of 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane?
The IUPAC name of 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane (CID 76844423) is 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane.
What is the SMILES notation for 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane?
The canonical SMILES for 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane is CC1C(C)C2CC3C(C)C(C)C4CCCC(C5CCCC1N25)[NH+]43.
What is the InChIKey of 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane?
The InChIKey is YEVLKIVBDKJHCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H36N2/c1-12-14(3)20-11-21-15(4)13(2)17-8-6-10-19(23(17)21)18-9-5-7-16(12)22(18)20/h12-21H,5-11H2,1-4H3/p+1.
What are the key properties of 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane?
7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane has a molecular weight of 317.54 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,12,13-tetramethyl-18-aza-19-azoniapentacyclo[9.6.1.12,6.014,18.09,19]nonadecane is sourced from PubChem (CID 76844423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).