3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene

C27H26N+ — CID 147762323

IUPAC3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene
SMILESCc1cc2cccc3c2cc1-c1cc(cc[n+]1C)Cc1cccc(c1)CCC3
InChIInChI=1S/C27H26N/c1-19-14-24-11-5-10-23-9-4-7-20-6-3-8-21(15-20)16-22-12-13-28(2)27(17-22)25(19)18-26(23)24/h3,5-6,8,10-15,17-18H,4,7,9,16H2,1-2H3/q+1
InChIKeyRCLLDEZXMFGXFA-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.72
Rot. Bonds

About 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene

3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene (PubChem CID 147762323) has the molecular formula C27H26N+ and a molecular weight of 364.51 g/mol. Its IUPAC name is 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene.

Molecular Properties

Compound Name3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene
PubChem CID147762323
Molecular FormulaC27H26N+
Molecular Weight364.51 g/mol
Exact Mass364.21
IUPAC Name3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene
SMILESCc1cc2cccc3c2cc1-c1cc(cc[n+]1C)Cc1cccc(c1)CCC3
InChIInChI=1S/C27H26N/c1-19-14-24-11-5-10-23-9-4-7-20-6-3-8-21(15-20)16-22-12-13-28(2)27(17-22)25(19)18-26(23)24/h3,5-6,8,10-15,17-18H,4,7,9,16H2,1-2H3/q+1
InChIKeyRCLLDEZXMFGXFA-UHFFFAOYSA-N
XLogP5.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene
CID 147014653
pentacyclo[22.2.2.16,20.110,14.05,18]triaconta-1(27),5,10(30),11,13,18,20(29),24(28),25-nonaene
CID 102080000
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
CID 177075119
8-methyl-9-(1-methylpyridin-1-ium-2-yl)benzo[h]quinoline
CID 158880760
2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 155638766
pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 11740710
1-methyl-2-(3,3,6-trimethyl-1,2-dihydroinden-5-yl)pyridin-1-ium
CID 170685494
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
1,4-dimethyl-2-(3,11,11,12,12-pentamethylchrysen-2-yl)pyridin-1-ium
CID 140940633
ethane;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
CID 158481400
2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]
CID 153452417

Frequently Asked Questions

What is the IUPAC name of 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene?
The IUPAC name of 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene (CID 147762323) is 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene.
What is the SMILES notation for 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene?
The canonical SMILES for 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene is Cc1cc2cccc3c2cc1-c1cc(cc[n+]1C)Cc1cccc(c1)CCC3.
What is the InChIKey of 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene?
The InChIKey is RCLLDEZXMFGXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N/c1-19-14-24-11-5-10-23-9-4-7-20-6-3-8-21(15-20)16-22-12-13-28(2)27(17-22)25(19)18-26(23)24/h3,5-6,8,10-15,17-18H,4,7,9,16H2,1-2H3/q+1.
What are the key properties of 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene?
3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene has a molecular weight of 364.51 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene is sourced from PubChem (CID 147762323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).