11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene

C27H20N3+ — CID 170685089

IUPAC11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene
SMILESCc1c2ccccc2c2cccc3c2c1c1c2c(nc(C)[n+]1C)c1ccccc1n32
InChIInChI=1S/C27H20N3/c1-15-17-9-4-5-10-18(17)19-12-8-14-22-24(19)23(15)26-27-25(28-16(2)29(26)3)20-11-6-7-13-21(20)30(22)27/h4-14H,1-3H3/q+1
InChIKeyQBPGXPSSKZYIOB-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.98
Rot. Bonds

About 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene

11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene (PubChem CID 170685089) has the molecular formula C27H20N3+ and a molecular weight of 386.48 g/mol. Its IUPAC name is 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

Compound Name11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene
PubChem CID170685089
Molecular FormulaC27H20N3+
Molecular Weight386.48 g/mol
Exact Mass386.17
IUPAC Name11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene
SMILESCc1c2ccccc2c2cccc3c2c1c1c2c(nc(C)[n+]1C)c1ccccc1n32
InChIInChI=1S/C27H20N3/c1-15-17-9-4-5-10-18(17)19-12-8-14-22-24(19)23(15)26-27-25(28-16(2)29(26)3)20-11-6-7-13-21(20)30(22)27/h4-14H,1-3H3/q+1
InChIKeyQBPGXPSSKZYIOB-UHFFFAOYSA-N
XLogP5.98
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene with MolForge

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Related Compounds

15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene
CID 166029721
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene
CID 177294239
9,11,14-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684570
20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180263
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
14,17-dimethyl-6-propan-2-yl-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234759
15-naphthalen-1-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene
CID 146180298
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
(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(23),13,15(22),16,18,20-undecaen-11-yl)-trimethylsilane
CID 169015460

Frequently Asked Questions

What is the IUPAC name of 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene?
The IUPAC name of 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene (CID 170685089) is 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene.
What is the SMILES notation for 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene?
The canonical SMILES for 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene is Cc1c2ccccc2c2cccc3c2c1c1c2c(nc(C)[n+]1C)c1ccccc1n32.
What is the InChIKey of 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene?
The InChIKey is QBPGXPSSKZYIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N3/c1-15-17-9-4-5-10-18(17)19-12-8-14-22-24(19)23(15)26-27-25(28-16(2)29(26)3)20-11-6-7-13-21(20)30(22)27/h4-14H,1-3H3/q+1.
What are the key properties of 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene?
11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene has a molecular weight of 386.48 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 170685089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).