N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine

C54H56N10O3 — CID 143673714

About N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine

N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine (PubChem CID 143673714) has the molecular formula C54H56N10O3 and a molecular weight of 893.11 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine
• PubChem CID: 143673714
• Molecular Formula: C54H56N10O3
• Molecular Weight: 893.11 g/mol
• Exact Mass: 892.45
• IUPAC Name: N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine
• SMILES: CCN(CC)CCNCCOc1cc(-c2cn3c4cc(ccc24)-c2ccnc(n2)Nc2cccc(c2)OCC/C=C\C3)c2cc1COC/C=C\Cn1ccc3ccc(cc31)-c1ccnc(n1)N2
• InChI: InChI=1S/C54H56N10O3/c1-3-62(4-2)27-22-55-23-30-67-52-35-45(49-31-41(52)37-65-28-9-7-24-63-26-19-38-13-14-39(32-50(38)63)47-18-21-57-54(60-47)61-49)46-36-64-25-6-5-8-29-66-43-12-10-11-42(34-43)58-53-56-20-17-48(59-53)40-15-16-44(46)51(64)33-40/h5-7,9-21,26,31-36,55H,3-4,8,22-25,27-30,37H2,1-2H3,(H,56,58,59)(H,57,60,61)/b6-5-,9-7-
• InChIKey: SCQHYKWIWMWKHG-LZWBOMALSA-N
• XLogP: 10.40
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.11
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine?

The IUPAC name of N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine (CID 143673714) is N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine?

The canonical SMILES for N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine is CCN(CC)CCNCCOc1cc(-c2cn3c4cc(ccc24)-c2ccnc(n2)Nc2cccc(c2)OCC/C=C\C3)c2cc1COC/C=C\Cn1ccc3ccc(cc31)-c1ccnc(n1)N2.

What is the InChIKey of N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine?

The InChIKey is SCQHYKWIWMWKHG-LZWBOMALSA-N. The full InChI is InChI=1S/C54H56N10O3/c1-3-62(4-2)27-22-55-23-30-67-52-35-45(49-31-41(52)37-65-28-9-7-24-63-26-19-38-13-14-39(32-50(38)63)47-18-21-57-54(60-47)61-49)46-36-64-25-6-5-8-29-66-43-12-10-11-42(34-43)58-53-56-20-17-48(59-53)40-15-16-44(46)51(64)33-40/h5-7,9-21,26,31-36,55H,3-4,8,22-25,27-30,37H2,1-2H3,(H,56,58,59)(H,57,60,61)/b6-5-,9-7-.

What are the key properties of N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine?

N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine has a molecular weight of 893.11 g/mol, XLogP of 10.40, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-diethyl-N-[2-[[(16E)-9-[(16Z)-13-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaen-21-yl]-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8,10,12(27),16,20,22(26),23-undecaen-11-yl]oxy]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 143673714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).