15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene

C26H23N4+ — CID 140948166

IUPAC15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene
SMILESCc1ccc2c3c1-c1c4c(cc[n+]1C)C1CCC4(CC1)n3c1nc3ccccc3n21
InChIInChI=1S/C26H23N4/c1-15-7-8-20-23-21(15)24-22-17(11-14-28(24)2)16-9-12-26(22,13-10-16)30(23)25-27-18-5-3-4-6-19(18)29(20)25/h3-8,11,14,16H,9-10,12-13H2,1-2H3/q+1
InChIKeyIJZLTENSWBUECQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.97
Rot. Bonds

About 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene

15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene (PubChem CID 140948166) has the molecular formula C26H23N4+ and a molecular weight of 391.50 g/mol. Its IUPAC name is 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene.

Molecular Properties

Compound Name15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene
PubChem CID140948166
Molecular FormulaC26H23N4+
Molecular Weight391.50 g/mol
Exact Mass391.19
IUPAC Name15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene
SMILESCc1ccc2c3c1-c1c4c(cc[n+]1C)C1CCC4(CC1)n3c1nc3ccccc3n21
InChIInChI=1S/C26H23N4/c1-15-7-8-20-23-21(15)24-22-17(11-14-28(24)2)16-9-12-26(22,13-10-16)30(23)25-27-18-5-3-4-6-19(18)29(20)25/h3-8,11,14,16H,9-10,12-13H2,1-2H3/q+1
InChIKeyIJZLTENSWBUECQ-UHFFFAOYSA-N
XLogP4.97
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene with MolForge

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Related Compounds

14,17-dimethyl-1,3,10-triaza-17-azoniaheptacyclo[13.9.1.116,20.02,10.04,9.011,25.024,26]hexacosa-2,4,6,8,11(25),12,14,16,18,20(26)-decaene;15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene;(13S)-4,5,10,13,14,17,17-heptamethyl-1,3,6,12,14-pentazapentacyclo[9.6.1.02,6.07,18.012,16]octadeca-2,4,7(18),8,10,15-hexaene;4,5,10,13,18,18-hexamethyl-1,3,6,15-tetraza-13-azoniapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,4,7(19),8,10,12,14,16-octaene;4,5,10,13,18,18-hexamethyl-1,3,6,16-tetraza-13-azoniapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,4,7(19),8,10,12,14,16-octaene
CID 157159124
2,2,7,10-tetramethyl-5-phenyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene
CID 140948189
4-(2-deuteriopropan-2-yl)-2,2,7,10-tetramethyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9,11,13(23),15,17,19,21-decaene;5-(2-deuteriopropan-2-yl)-2,2,7,10-tetramethyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene;4-(1,1-dideuterio-2,2-dimethylpropyl)-2,2,7,10-tetramethyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3,5,7,9,11,13(23),15,17,19,21-decaene;5-(1,1-dideuterio-2,2-dimethylpropyl)-2,2,7,10-tetramethyl-1,14,21-triaza-7-azoniahexacyclo[11.9.1.03,8.09,23.014,22.015,20]tricosa-3(8),4,6,9,11,13(23),15,17,19,21-decaene
CID 158653250
7,8,11-trimethyl-1,8,15,22-tetraza-9-azoniaheptacyclo[12.9.1.12,6.010,24.015,23.016,21.09,25]pentacosa-6,9(25),10,12,14(24),16,18,20,22-nonaene
CID 140948178
1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium
CID 140932386
18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
CID 164734168
4-methyl-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 148761934
9,23-dimethyl-9,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 155082186
19-(4,4-dimethylcyclohexyl)-6,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170685168
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
5-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
14-cyclohexyl-6,9-dimethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170230741

Frequently Asked Questions

What is the IUPAC name of 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene?
The IUPAC name of 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene (CID 140948166) is 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene.
What is the SMILES notation for 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene?
The canonical SMILES for 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene is Cc1ccc2c3c1-c1c4c(cc[n+]1C)C1CCC4(CC1)n3c1nc3ccccc3n21.
What is the InChIKey of 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene?
The InChIKey is IJZLTENSWBUECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N4/c1-15-7-8-20-23-21(15)24-22-17(11-14-28(24)2)16-9-12-26(22,13-10-16)30(23)25-27-18-5-3-4-6-19(18)29(20)25/h3-8,11,14,16H,9-10,12-13H2,1-2H3/q+1.
What are the key properties of 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene?
15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene has a molecular weight of 391.50 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18-dimethyl-2,4,11-triaza-18-azoniaoctacyclo[20.2.2.11,17.12,12.03,11.05,10.016,28.021,27]octacosa-3,5,7,9,12(28),13,15,17,19,21(27)-decaene is sourced from PubChem (CID 140948166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).