2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium

C48H91N4O12+ — CID 91049974

About 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium

2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium (PubChem CID 91049974) has the molecular formula C48H91N4O12+ and a molecular weight of 916.27 g/mol. Its IUPAC name is 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium.

Molecular Properties

• Compound Name: 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium
• PubChem CID: 91049974
• Molecular Formula: C48H91N4O12+
• Molecular Weight: 916.27 g/mol
• Exact Mass: 915.66
• IUPAC Name: 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium
• SMILES: CCCCOC(=O)CCN(CCNCC[N+](CCC(=O)OCCCC)(CCC(=O)OCCCC)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC)CCC(=O)OCCCC
• InChI: InChI=1S/C48H91N4O12/c1-7-13-37-59-43(53)19-27-50(28-20-44(54)60-38-14-8-2)31-25-49-26-35-52(33-23-47(57)63-41-17-11-5,34-24-48(58)64-42-18-12-6)36-32-51(29-21-45(55)61-39-15-9-3)30-22-46(56)62-40-16-10-4/h49H,7-42H2,1-6H3/q+1
• InChIKey: GOJFXRSYPAWTBV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 176.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.27
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium?

The IUPAC name of 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium (CID 91049974) is 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium.

What is the SMILES notation for 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium?

The canonical SMILES for 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium is CCCCOC(=O)CCN(CCNCC[N+](CCC(=O)OCCCC)(CCC(=O)OCCCC)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC)CCC(=O)OCCCC.

What is the InChIKey of 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium?

The InChIKey is GOJFXRSYPAWTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91N4O12/c1-7-13-37-59-43(53)19-27-50(28-20-44(54)60-38-14-8-2)31-25-49-26-35-52(33-23-47(57)63-41-17-11-5,34-24-48(58)64-42-18-12-6)36-32-51(29-21-45(55)61-39-15-9-3)30-22-46(56)62-40-16-10-4/h49H,7-42H2,1-6H3/q+1.

What are the key properties of 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium?

2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium has a molecular weight of 916.27 g/mol, XLogP of 6.40, 45 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(3-butoxy-3-oxopropyl)amino]ethyl-[2-[2-[bis(3-butoxy-3-oxopropyl)amino]ethylamino]ethyl]-bis(3-butoxy-3-oxopropyl)azanium is sourced from PubChem (CID 91049974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).