31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene

C55H47N — CID 58068088

About 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene

31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene (PubChem CID 58068088) has the molecular formula C55H47N and a molecular weight of 721.99 g/mol. Its IUPAC name is 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene.

Molecular Properties

• Compound Name: 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene
• PubChem CID: 58068088
• Molecular Formula: C55H47N
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.37
• IUPAC Name: 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene
• SMILES: CCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2c2c5c8c9c2c2c%10c(ccc%11c%12c(c9c%11%10)C9C(=C%10C=CC6C(C=57)C%10C=89)C=C%12)=C(C=C4)C213
• InChI: InChI=1S/C55H47N/c1-3-4-5-6-7-8-9-10-11-12-13-35-55-34-23-22-33-31-20-18-29-27-16-14-25-26-15-17-28-30-19-21-32(34)43-41(30)46-39(28)37(26)44-36(25)38(27)45-40(29)42(31)52(54(33,55)24-56(35)2)50-48(45)47(44)49(46)51(50)53(43)55/h14-23,27,29,35-38,40H,3-13,24H2,1-2H3
• InChIKey: IFQMFAUIIONWET-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene?

The IUPAC name of 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene (CID 58068088) is 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene.

What is the SMILES notation for 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene?

The canonical SMILES for 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene is CCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2c2c5c8c9c2c2c%10c(ccc%11c%12c(c9c%11%10)C9C(=C%10C=CC6C(C=57)C%10C=89)C=C%12)=C(C=C4)C213.

What is the InChIKey of 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene?

The InChIKey is IFQMFAUIIONWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N/c1-3-4-5-6-7-8-9-10-11-12-13-35-55-34-23-22-33-31-20-18-29-27-16-14-25-26-15-17-28-30-19-21-32(34)43-41(30)46-39(28)37(26)44-36(25)38(27)45-40(29)42(31)52(54(33,55)24-56(35)2)50-48(45)47(44)49(46)51(50)53(43)55/h14-23,27,29,35-38,40H,3-13,24H2,1-2H3.

What are the key properties of 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene?

31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene has a molecular weight of 721.99 g/mol, XLogP of 9.96, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 31-dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene is sourced from PubChem (CID 58068088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).