5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine

C39H28N6O+2 — CID 158776745

About 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine

5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine (PubChem CID 158776745) has the molecular formula C39H28N6O+2 and a molecular weight of 596.69 g/mol. Its IUPAC name is 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine
• PubChem CID: 158776745
• Molecular Formula: C39H28N6O+2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.23
• IUPAC Name: 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine
• SMILES: CN(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(ccc4c6ccccc6n(c34)-c3cc(N(C)C)cc-2[n+]31)O5
• InChI: InChI=1S/C39H28N6O/c1-40(2)21-17-29-30-18-22(41(3)4)20-34-43-28-12-8-6-10-24(28)26-14-16-32-36(38(26)43)39(45(30)34)35-31(46-32)15-13-25-23-9-5-7-11-27(23)42(37(25)35)33(19-21)44(29)39/h5-20H,1-4H3/q+2
• InChIKey: SYHRNBQGQVMVAY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 33.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine?

The IUPAC name of 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine (CID 158776745) is 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine.

What is the SMILES notation for 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine?

The canonical SMILES for 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine is CN(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(ccc4c6ccccc6n(c34)-c3cc(N(C)C)cc-2[n+]31)O5.

What is the InChIKey of 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine?

The InChIKey is SYHRNBQGQVMVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6O/c1-40(2)21-17-29-30-18-22(41(3)4)20-34-43-28-12-8-6-10-24(28)26-14-16-32-36(38(26)43)39(45(30)34)35-31(46-32)15-13-25-23-9-5-7-11-27(23)42(37(25)35)33(19-21)44(29)39/h5-20H,1-4H3/q+2.

What are the key properties of 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine?

5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine has a molecular weight of 596.69 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,10-N,10-N-tetramethyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene-5,10-diamine is sourced from PubChem (CID 158776745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).