methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate

C40H84N6O8 — CID 157083550

About methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate

methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate (PubChem CID 157083550) has the molecular formula C40H84N6O8 and a molecular weight of 777.15 g/mol. Its IUPAC name is methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate
• PubChem CID: 157083550
• Molecular Formula: C40H84N6O8
• Molecular Weight: 777.15 g/mol
• Exact Mass: 776.64
• IUPAC Name: methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate
• SMILES: CCCCCCN(CCN)CCC(=O)OC.COC(=O)CCCCCNCCCCCN.COC(=O)CCCCCNCCCCCNCCC(=O)OC
• InChI: InChI=1S/C16H32N2O4.2C12H26N2O2/c1-21-15(19)9-5-3-6-11-17-12-7-4-8-13-18-14-10-16(20)22-2;1-16-12(15)8-4-2-6-10-14-11-7-3-5-9-13;1-3-4-5-6-9-14(11-8-13)10-7-12(15)16-2/h17-18H,3-14H2,1-2H3;14H,2-11,13H2,1H3;3-11,13H2,1-2H3
• InChIKey: ADVGNNMYFPYMKH-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 196.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.15
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate?

The IUPAC name of methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate (CID 157083550) is methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate.

What is the SMILES notation for methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate?

The canonical SMILES for methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate is CCCCCCN(CCN)CCC(=O)OC.COC(=O)CCCCCNCCCCCN.COC(=O)CCCCCNCCCCCNCCC(=O)OC.

What is the InChIKey of methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate?

The InChIKey is ADVGNNMYFPYMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4.2C12H26N2O2/c1-21-15(19)9-5-3-6-11-17-12-7-4-8-13-18-14-10-16(20)22-2;1-16-12(15)8-4-2-6-10-14-11-7-3-5-9-13;1-3-4-5-6-9-14(11-8-13)10-7-12(15)16-2/h17-18H,3-14H2,1-2H3;14H,2-11,13H2,1H3;3-11,13H2,1-2H3.

What are the key properties of methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate?

methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate has a molecular weight of 777.15 g/mol, XLogP of 4.46, 36 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate is sourced from PubChem (CID 157083550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).