2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine

C34H24N9O2PS — CID 135983178

About 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine

2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine (PubChem CID 135983178) has the molecular formula C34H24N9O2PS and a molecular weight of 653.67 g/mol. Its IUPAC name is 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine.

Molecular Properties

• Compound Name: 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine
• PubChem CID: 135983178
• Molecular Formula: C34H24N9O2PS
• Molecular Weight: 653.67 g/mol
• Exact Mass: 653.15
• IUPAC Name: 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine
• SMILES: O=S(=O)(CCNP)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C34H24N9O2PS/c44-47(45,16-15-35-46)18-13-14-25-26(17-18)34-42-32-24-12-6-5-11-23(24)30(40-32)38-28-20-8-2-1-7-19(20)27(36-28)37-29-21-9-3-4-10-22(21)31(39-29)41-33(25)43-34/h1-14,17,35H,15-16,46H2,(H2,36,37,38,39,40,41,42,43)
• InChIKey: NAQFZPVUOFXQHY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine?

The IUPAC name of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine (CID 135983178) is 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine.

What is the SMILES notation for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine?

The canonical SMILES for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine is O=S(=O)(CCNP)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine?

The InChIKey is NAQFZPVUOFXQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N9O2PS/c44-47(45,16-15-35-46)18-13-14-25-26(17-18)34-42-32-24-12-6-5-11-23(24)30(40-32)38-28-20-8-2-1-7-19(20)27(36-28)37-29-21-9-3-4-10-22(21)31(39-29)41-33(25)43-34/h1-14,17,35H,15-16,46H2,(H2,36,37,38,39,40,41,42,43).

What are the key properties of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine?

2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine has a molecular weight of 653.67 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-ylsulfonyl)-N-phosphanylethanamine is sourced from PubChem (CID 135983178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).