2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate

C92H169N3O8 — CID 159033836

About 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate

2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate (PubChem CID 159033836) has the molecular formula C92H169N3O8 and a molecular weight of 1445.38 g/mol. Its IUPAC name is 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate.

Molecular Properties

• Compound Name: 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate
• PubChem CID: 159033836
• Molecular Formula: C92H169N3O8
• Molecular Weight: 1445.38 g/mol
• Exact Mass: 1444.29
• IUPAC Name: 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(C)CCCC(=O)OC(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(C)CCN
• InChI: InChI=1S/C49H89NO5.C43H80N2O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-46(41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)54-48(52)53-45-44-50(6)43-39-42-47(51)55-49(3,4)5;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(48-43(46)47-41-40-45(3)39-38-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h15-18,21-24,46H,7-14,19-20,25-45H2,1-6H3;12-15,18-21,42H,4-11,16-17,22-41,44H2,1-3H3/b17-15-,18-16-,23-21-,24-22-;14-12-,15-13-,20-18-,21-19-
• InChIKey: JVFCUOSYIJJTCQ-IBJNAAJPSA-N
• XLogP: 27.77
• TPSA: 129.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 74
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.38
LogP ≤ 5	27.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate?

The IUPAC name of 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate (CID 159033836) is 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate.

What is the SMILES notation for 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate?

The canonical SMILES for 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(C)CCCC(=O)OC(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(C)CCN.

What is the InChIKey of 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate?

The InChIKey is JVFCUOSYIJJTCQ-IBJNAAJPSA-N. The full InChI is InChI=1S/C49H89NO5.C43H80N2O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-46(41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)54-48(52)53-45-44-50(6)43-39-42-47(51)55-49(3,4)5;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(48-43(46)47-41-40-45(3)39-38-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h15-18,21-24,46H,7-14,19-20,25-45H2,1-6H3;12-15,18-21,42H,4-11,16-17,22-41,44H2,1-3H3/b17-15-,18-16-,23-21-,24-22-;14-12-,15-13-,20-18-,21-19-.

What are the key properties of 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate?

2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate has a molecular weight of 1445.38 g/mol, XLogP of 27.77, 74 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate is sourced from PubChem (CID 159033836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).