5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene

C89H97N16+ — CID 58838828

About 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene

5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene (PubChem CID 58838828) has the molecular formula C89H97N16+ and a molecular weight of 1390.87 g/mol. Its IUPAC name is 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene.

Molecular Properties

• Compound Name: 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene
• PubChem CID: 58838828
• Molecular Formula: C89H97N16+
• Molecular Weight: 1390.87 g/mol
• Exact Mass: 1389.81
• IUPAC Name: 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene
• SMILES: c1ccc2c(N3CCCCC3)c3c(c(N4CCCCC4)c2c1)C1=Nc2c4c(N5CCCCC5)c5ccccc5c(N5CCCCC5)c4c4n2C2n5c(c6c(N7CCCCC7)c7ccccc7c(N7CCCCC7)c6/c5=N/C5=N/C(=N\4)c4c5c(N5CCCCC5)c5ccccc5c4N4CCCCC4)=NC3=[N+]12
• InChI: InChI=1S/C89H97N16/c1-17-41-95(42-18-1)73-57-33-9-10-34-58(57)74(96-43-19-2-20-44-96)66-65(73)81-90-82(66)92-84-68-70(78(100-51-27-6-28-52-100)62-38-14-12-36-60(62)76(68)98-47-23-4-24-48-98)86-94-88-72-71(79(101-53-29-7-30-54-101)63-39-15-16-40-64(63)80(72)102-55-31-8-32-56-102)87-93-85-69-67(83(91-81)103(85)89(104(84)86)105(87)88)75(97-45-21-3-22-46-97)59-35-11-13-37-61(59)77(69)99-49-25-5-26-50-99/h9-16,33-40,89H,1-8,17-32,41-56H2/q+1
• InChIKey: VZUCSVABDVVIDW-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 100.59 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.87
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene?

The IUPAC name of 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene (CID 58838828) is 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene.

What is the SMILES notation for 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene?

The canonical SMILES for 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene is c1ccc2c(N3CCCCC3)c3c(c(N4CCCCC4)c2c1)C1=Nc2c4c(N5CCCCC5)c5ccccc5c(N5CCCCC5)c4c4n2C2n5c(c6c(N7CCCCC7)c7ccccc7c(N7CCCCC7)c6/c5=N/C5=N/C(=N\4)c4c5c(N5CCCCC5)c5ccccc5c4N4CCCCC4)=NC3=[N+]12.

What is the InChIKey of 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene?

The InChIKey is VZUCSVABDVVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H97N16/c1-17-41-95(42-18-1)73-57-33-9-10-34-58(57)74(96-43-19-2-20-44-96)66-65(73)81-90-82(66)92-84-68-70(78(100-51-27-6-28-52-100)62-38-14-12-36-60(62)76(68)98-47-23-4-24-48-98)86-94-88-72-71(79(101-53-29-7-30-54-101)63-39-15-16-40-64(63)80(72)102-55-31-8-32-56-102)87-93-85-69-67(83(91-81)103(85)89(104(84)86)105(87)88)75(97-45-21-3-22-46-97)59-35-11-13-37-61(59)77(69)99-49-25-5-26-50-99/h9-16,33-40,89H,1-8,17-32,41-56H2/q+1.

What are the key properties of 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene?

5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene has a molecular weight of 1390.87 g/mol, XLogP of 17.11, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12,18,25,31,38,44,51-octa(piperidin-1-yl)-2,15,28,41,55,56,57-heptaza-54-azoniapentadecacyclo[27.25.1.13,53.116,27.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50]heptapentaconta-3,5,7,9,11,13,15,17,19,21,23,25,27(57),28,30,32,34,36,38,40,42(54),43,45,47,49,51,53(56)-heptacosaene is sourced from PubChem (CID 58838828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).