5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine

C50H56N10 — CID 58445518

About 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine

5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine (PubChem CID 58445518) has the molecular formula C50H56N10 and a molecular weight of 797.07 g/mol. Its IUPAC name is 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine.

Molecular Properties

• Compound Name: 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine
• PubChem CID: 58445518
• Molecular Formula: C50H56N10
• Molecular Weight: 797.07 g/mol
• Exact Mass: 796.47
• IUPAC Name: 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine
• SMILES: CCCCCc1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1cccc(NCCCC)c1-6)c1cccc(CCCCC)c51)-c1cccc(NCCCC)c1-4
• InChI: InChI=1S/C50H56N10/c1-5-9-13-19-31-21-15-23-33-39(31)47-53-43(33)57-49-42-36(26-18-28-38(42)52-30-12-8-4)46(60-49)56-48-40-32(20-14-10-6-2)22-16-24-34(40)44(54-48)58-50-41-35(45(55-47)59-50)25-17-27-37(41)51-29-11-7-3/h15-18,21-28,51-52H,5-14,19-20,29-30H2,1-4H3,(H2,53,54,55,56,57,58,59,60)
• InChIKey: LSFBGLSVPLDKRX-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 132.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.07
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine?

The IUPAC name of 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine (CID 58445518) is 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine.

What is the SMILES notation for 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine?

The canonical SMILES for 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine is CCCCCc1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1cccc(NCCCC)c1-6)c1cccc(CCCCC)c51)-c1cccc(NCCCC)c1-4.

What is the InChIKey of 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine?

The InChIKey is LSFBGLSVPLDKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N10/c1-5-9-13-19-31-21-15-23-33-39(31)47-53-43(33)57-49-42-36(26-18-28-38(42)52-30-12-8-4)46(60-49)56-48-40-32(20-14-10-6-2)22-16-24-34(40)44(54-48)58-50-41-35(45(55-47)59-50)25-17-27-37(41)51-29-11-7-3/h15-18,21-28,51-52H,5-14,19-20,29-30H2,1-4H3,(H2,53,54,55,56,57,58,59,60).

What are the key properties of 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine?

5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine has a molecular weight of 797.07 g/mol, XLogP of 12.76, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,23-N-dibutyl-14,32-dipentyl-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(27),23,25,28,30,32,34-nonadecaene-5,23-diamine is sourced from PubChem (CID 58445518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).