1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine

C42H86N8O2 — CID 176527536

About 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine

1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine (PubChem CID 176527536) has the molecular formula C42H86N8O2 and a molecular weight of 735.20 g/mol. Its IUPAC name is 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine
• PubChem CID: 176527536
• Molecular Formula: C42H86N8O2
• Molecular Weight: 735.20 g/mol
• Exact Mass: 734.69
• IUPAC Name: 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine
• SMILES: [H]/N=C(\N)NCC(O)CN(CCCCCCCCC=CCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CC(O)CN=C(N)N
• InChI: InChI=1S/C42H86N8O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-50(38-40(52)36-48-42(45)46)34-30-29-33-49(37-39(51)35-47-41(43)44)31-27-25-23-21-14-12-10-8-6-4-2/h6,8,16-17,39-40,51-52H,3-5,7,9-15,18-38H2,1-2H3,(H4,43,44,47)(H4,45,46,48)
• InChIKey: FWNMPPMLLNGLQT-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 173.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.20
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine?

The IUPAC name of 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine (CID 176527536) is 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine.

What is the SMILES notation for 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine?

The canonical SMILES for 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine is [H]/N=C(\N)NCC(O)CN(CCCCCCCCC=CCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CC(O)CN=C(N)N.

What is the InChIKey of 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine?

The InChIKey is FWNMPPMLLNGLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86N8O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-50(38-40(52)36-48-42(45)46)34-30-29-33-49(37-39(51)35-47-41(43)44)31-27-25-23-21-14-12-10-8-6-4-2/h6,8,16-17,39-40,51-52H,3-5,7,9-15,18-38H2,1-2H3,(H4,43,44,47)(H4,45,46,48).

What are the key properties of 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine?

1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine has a molecular weight of 735.20 g/mol, XLogP of 7.58, 39 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-octadec-9-enylamino]butyl-dodec-9-enylamino]-2-hydroxypropyl]guanidine is sourced from PubChem (CID 176527536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).