3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate

C72H111N7O16 — CID 139031309

About 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate

3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate (PubChem CID 139031309) has the molecular formula C72H111N7O16 and a molecular weight of 1330.71 g/mol. Its IUPAC name is 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
• PubChem CID: 139031309
• Molecular Formula: C72H111N7O16
• Molecular Weight: 1330.71 g/mol
• Exact Mass: 1329.81
• IUPAC Name: 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
• SMILES: CCC1=C(C)c2nc1cc1nc(cc3[nH]c(cc4[nH]c(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)C(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)=C1C
• InChI: InChI=1S/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,73,75-76H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-
• InChIKey: HHEXAZZEFVECAS-NBYSHALXSA-N
• XLogP: 11.24
• TPSA: 242.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.71
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

The IUPAC name of 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate (CID 139031309) is 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate is CCC1=C(C)c2nc1cc1nc(cc3[nH]c(cc4[nH]c(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)C(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)=C1C.

What is the InChIKey of 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

The InChIKey is HHEXAZZEFVECAS-NBYSHALXSA-N. The full InChI is InChI=1S/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,73,75-76H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-.

What are the key properties of 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate has a molecular weight of 1330.71 g/mol, XLogP of 11.24, 48 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamoyloxy]propyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]propyl N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 139031309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).