9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane

C108H92N24O24+12 — CID 158128304

About 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane

9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane (PubChem CID 158128304) has the molecular formula C108H92N24O24+12 and a molecular weight of 2110.07 g/mol. Its IUPAC name is 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane.

Molecular Properties

• Compound Name: 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane
• PubChem CID: 158128304
• Molecular Formula: C108H92N24O24+12
• Molecular Weight: 2110.07 g/mol
• Exact Mass: 2108.67
• IUPAC Name: 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane
• SMILES: C.C.C.C.C[n+]1c2ccc(C(=O)O)cc2n2c1n1c3cc(C(=O)O)ccc3[n+](C)c1[n+]1c3cc(C(=O)O)ccc3[nH]c21.Cn1c2cc(C(=O)O)ccc2[n+]2c1[n+]1c3ccc(C(=O)O)cc3[nH]c1[n+]1c3ccc(C(=O)O)cc3n(C)c12.Cn1c2cc(C(=O)O)ccc2[n+]2c1n1c3cc(C(=O)O)ccc3[n+](C)c1[n+]1c3cc(C(=O)O)ccc3[nH]c21.Cn1c2cc(C(=O)O)ccc2[n+]2c3n(c4cc(C(=O)O)ccc4[n+]3C)c3[nH]c4cc(C(=O)O)ccc4[n+]3c12
• InChI: InChI=1S/4C26H16N6O6.4CH4/c1-28-17-7-4-14(23(37)38)11-20(17)31-24-27-15-9-12(21(33)34)3-6-16(15)30(24)26-29(2)19-10-13(22(35)36)5-8-18(19)32(26)25(28)31;1-28-16-7-4-14(23(37)38)11-20(16)32-25(28)31-18-9-12(21(33)34)3-6-15(18)27-24(31)30-17-8-5-13(22(35)36)10-19(17)29(2)26(30)32;1-28-19-10-13(22(35)36)4-7-17(19)31-24-27-15-9-12(21(33)34)3-6-16(15)30(24)25-29(2)20-11-14(23(37)38)5-8-18(20)32(25)26(28)31;1-28-16-7-4-13(22(35)36)10-19(16)31-24-27-15-6-3-12(21(33)34)9-18(15)30(24)25-29(2)17-8-5-14(23(37)38)11-20(17)32(25)26(28)31;;;;/h4*3-11H,1-2H3,(H-2,33,34,35,36,37,38);4*1H4/p+12
• InChIKey: FSLLSYOTTWBDPH-UHFFFAOYSA-Z
• XLogP: 8.39
• TPSA: 596.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2110.07
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane?

The IUPAC name of 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane (CID 158128304) is 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane.

What is the SMILES notation for 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane?

The canonical SMILES for 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane is C.C.C.C.C[n+]1c2ccc(C(=O)O)cc2n2c1n1c3cc(C(=O)O)ccc3[n+](C)c1[n+]1c3cc(C(=O)O)ccc3[nH]c21.Cn1c2cc(C(=O)O)ccc2[n+]2c1[n+]1c3ccc(C(=O)O)cc3[nH]c1[n+]1c3ccc(C(=O)O)cc3n(C)c12.Cn1c2cc(C(=O)O)ccc2[n+]2c1n1c3cc(C(=O)O)ccc3[n+](C)c1[n+]1c3cc(C(=O)O)ccc3[nH]c21.Cn1c2cc(C(=O)O)ccc2[n+]2c3n(c4cc(C(=O)O)ccc4[n+]3C)c3[nH]c4cc(C(=O)O)ccc4[n+]3c12.

What is the InChIKey of 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane?

The InChIKey is FSLLSYOTTWBDPH-UHFFFAOYSA-Z. The full InChI is InChI=1S/4C26H16N6O6.4CH4/c1-28-17-7-4-14(23(37)38)11-20(17)31-24-27-15-9-12(21(33)34)3-6-16(15)30(24)26-29(2)19-10-13(22(35)36)5-8-18(19)32(26)25(28)31;1-28-16-7-4-14(23(37)38)11-20(16)32-25(28)31-18-9-12(21(33)34)3-6-15(18)27-24(31)30-17-8-5-13(22(35)36)10-19(17)29(2)26(30)32;1-28-19-10-13(22(35)36)4-7-17(19)31-24-27-15-9-12(21(33)34)3-6-16(15)30(24)25-29(2)20-11-14(23(37)38)5-8-18(20)32(25)26(28)31;1-28-16-7-4-13(22(35)36)10-19(16)31-24-27-15-6-3-12(21(33)34)9-18(15)30(24)25-29(2)17-8-5-14(23(37)38)11-20(17)32(25)26(28)31;;;;/h4*3-11H,1-2H3,(H-2,33,34,35,36,37,38);4*1H4/p+12.

What are the key properties of 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane?

9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane has a molecular weight of 2110.07 g/mol, XLogP of 8.39, 12 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,15,24-tricarboxylic acid;9,18-dimethyl-9,18,27-triaza-2,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid;9,27-dimethyl-2,18,27-triaza-9,11,20-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,9,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14,24-tricarboxylic acid;18,27-dimethyl-9,11,20-triaza-2,18,27-triazoniaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),2(10),3(8),4,6,12(17),13,15,18,21(26),22,24-dodecaene-5,14,23-tricarboxylic acid;methane is sourced from PubChem (CID 158128304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).