2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium

C61H78N9O7+ — CID 177408822

About 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium

2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium (PubChem CID 177408822) has the molecular formula C61H78N9O7+ and a molecular weight of 1049.35 g/mol. Its IUPAC name is 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium
• PubChem CID: 177408822
• Molecular Formula: C61H78N9O7+
• Molecular Weight: 1049.35 g/mol
• Exact Mass: 1048.60
• IUPAC Name: 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium
• SMILES: CCCCOc1ccc(OCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCCC)ccc(OCCCC)c41)-c1ccc(OCC[N+](C)(C)C)cc1-3)c1c(OCCCC)ccc(OCCCC)c21
• InChI: InChI=1S/C61H78N9O7/c1-10-16-31-72-42-24-26-44(74-33-18-12-3)50-48(42)56-63-54-40-23-22-39(71-37-30-70(7,8)9)38-41(40)55(62-54)64-57-49-43(73-32-17-11-2)25-27-45(75-34-19-13-4)51(49)59(66-57)68-61-53-47(77-36-21-15-6)29-28-46(76-35-20-14-5)52(53)60(69-61)67-58(50)65-56/h22-29,38H,10-21,30-37H2,1-9H3,(H2,62,63,64,65,66,67,68,69)/q+1
• InChIKey: OLIMZWHQUADAKE-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 173.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.35
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium?

The IUPAC name of 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium (CID 177408822) is 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium is CCCCOc1ccc(OCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCCCC)ccc(OCCCC)c41)-c1ccc(OCC[N+](C)(C)C)cc1-3)c1c(OCCCC)ccc(OCCCC)c21.

What is the InChIKey of 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium?

The InChIKey is OLIMZWHQUADAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H78N9O7/c1-10-16-31-72-42-24-26-44(74-33-18-12-3)50-48(42)56-63-54-40-23-22-39(71-37-30-70(7,8)9)38-41(40)55(62-54)64-57-49-43(73-32-17-11-2)25-27-45(75-34-19-13-4)51(49)59(66-57)68-61-53-47(77-36-21-15-6)29-28-46(76-35-20-14-5)52(53)60(69-61)67-58(50)65-56/h22-29,38H,10-21,30-37H2,1-9H3,(H2,62,63,64,65,66,67,68,69)/q+1.

What are the key properties of 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium?

2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium has a molecular weight of 1049.35 g/mol, XLogP of 14.03, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14,17,23,26,32,35-hexabutoxy-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-yl)oxy]ethyl-trimethylazanium is sourced from PubChem (CID 177408822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).