3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate

C72H135NO6 — CID 177137777

About 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate

3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate (PubChem CID 177137777) has the molecular formula C72H135NO6 and a molecular weight of 1110.87 g/mol. Its IUPAC name is 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate.

Molecular Properties

• Compound Name: 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate
• PubChem CID: 177137777
• Molecular Formula: C72H135NO6
• Molecular Weight: 1110.87 g/mol
• Exact Mass: 1110.03
• IUPAC Name: 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate
• SMILES: CCCCCCCCCC(CCCCCCCCC)CCC(=O)OCCCC12CCC3(CCCOC(=O)CCCN(CC)CC)CC(C1)CC(CCCOC(=O)CCC(CCCCCCCCC)CCCCCCCCC)(C3)C2
• InChI: InChI=1S/C72H135NO6/c1-7-13-17-21-25-29-33-41-64(42-34-30-26-22-18-14-8-2)46-48-68(75)78-57-39-51-71-54-53-70(50-38-56-77-67(74)45-37-55-73(11-5)12-6)59-66(60-71)61-72(62-70,63-71)52-40-58-79-69(76)49-47-65(43-35-31-27-23-19-15-9-3)44-36-32-28-24-20-16-10-4/h64-66H,7-63H2,1-6H3
• InChIKey: XZPMFMFFYWNJAO-UHFFFAOYSA-N
• XLogP: 21.78
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 56
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.87
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate?

The IUPAC name of 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate (CID 177137777) is 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate.

What is the SMILES notation for 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate?

The canonical SMILES for 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate is CCCCCCCCCC(CCCCCCCCC)CCC(=O)OCCCC12CCC3(CCCOC(=O)CCCN(CC)CC)CC(C1)CC(CCCOC(=O)CCC(CCCCCCCCC)CCCCCCCCC)(C3)C2.

What is the InChIKey of 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate?

The InChIKey is XZPMFMFFYWNJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H135NO6/c1-7-13-17-21-25-29-33-41-64(42-34-30-26-22-18-14-8-2)46-48-68(75)78-57-39-51-71-54-53-70(50-38-56-77-67(74)45-37-55-73(11-5)12-6)59-66(60-71)61-72(62-70,63-71)52-40-58-79-69(76)49-47-65(43-35-31-27-23-19-15-9-3)44-36-32-28-24-20-16-10-4/h64-66H,7-63H2,1-6H3.

What are the key properties of 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate?

3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate has a molecular weight of 1110.87 g/mol, XLogP of 21.78, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate is sourced from PubChem (CID 177137777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).