2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium

C41H41N11O10+2 — CID 23545480

About 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium

2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium (PubChem CID 23545480) has the molecular formula C41H41N11O10+2 and a molecular weight of 847.85 g/mol. Its IUPAC name is 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium.

Molecular Properties

• Compound Name: 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium
• PubChem CID: 23545480
• Molecular Formula: C41H41N11O10+2
• Molecular Weight: 847.85 g/mol
• Exact Mass: 847.30
• IUPAC Name: 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium
• SMILES: [NH3+]CCNC(=O)c1cc(C(=O)NCC[NH3+])c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2
• InChI: InChI=1S/C41H39N11O10/c42-1-3-44-36(53)28-13-29(37(54)45-4-2-43)35-19-52-16-26-7-22(40(59)60)11-32(48-26)30-9-20(38(55)56)5-24(46-30)14-51(18-34(28)50-35)15-25-6-21(39(57)58)10-31(47-25)33-12-23(41(61)62)8-27(17-52)49-33/h5-13H,1-4,14-19,42-43H2,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p+2
• InChIKey: IBTSDAZNWKVHQX-UHFFFAOYSA-P
• XLogP: -0.24
• TPSA: 333.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.85
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium?

The IUPAC name of 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium (CID 23545480) is 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium.

What is the SMILES notation for 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium?

The canonical SMILES for 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium is [NH3+]CCNC(=O)c1cc(C(=O)NCC[NH3+])c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2.

What is the InChIKey of 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium?

The InChIKey is IBTSDAZNWKVHQX-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H39N11O10/c42-1-3-44-36(53)28-13-29(37(54)45-4-2-43)35-19-52-16-26-7-22(40(59)60)11-32(48-26)30-9-20(38(55)56)5-24(46-30)14-51(18-34(28)50-35)15-25-6-21(39(57)58)10-31(47-25)33-12-23(41(61)62)8-27(17-52)49-33/h5-13H,1-4,14-19,42-43H2,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p+2.

What are the key properties of 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium?

2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium has a molecular weight of 847.85 g/mol, XLogP of -0.24, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[31-(2-azaniumylethylcarbamoyl)-5,10,18,23-tetracarboxy-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28(34),29,31-pentadecaene-29-carbonyl]amino]ethylazanium is sourced from PubChem (CID 23545480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).