1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine

C48H98N8O2 — CID 176517013

About 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine

1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine (PubChem CID 176517013) has the molecular formula C48H98N8O2 and a molecular weight of 819.37 g/mol. Its IUPAC name is 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine
• PubChem CID: 176517013
• Molecular Formula: C48H98N8O2
• Molecular Weight: 819.37 g/mol
• Exact Mass: 818.78
• IUPAC Name: 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine
• SMILES: [H]/N=C(\N)NCC(O)CN(CCCCCCCC/C=C/CCCCCCCC)CCCCN(CCCCCCCC/C=C/CCCCCCCC)CC(O)CN=C(N)N
• InChI: InChI=1S/C48H98N8O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-55(43-45(57)41-53-47(49)50)39-35-36-40-56(44-46(58)42-54-48(51)52)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46,57-58H,3-16,21-44H2,1-2H3,(H4,49,50,53)(H4,51,52,54)/b19-17+,20-18+
• InChIKey: QZCNIGNOBWIQBY-XPWSMXQVSA-N
• XLogP: 9.92
• TPSA: 173.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.37
LogP ≤ 5	9.92
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]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine?

The IUPAC name of 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine (CID 176517013) is 1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine.

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

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

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

The InChIKey is QZCNIGNOBWIQBY-XPWSMXQVSA-N. The full InChI is InChI=1S/C48H98N8O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-55(43-45(57)41-53-47(49)50)39-35-36-40-56(44-46(58)42-54-48(51)52)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46,57-58H,3-16,21-44H2,1-2H3,(H4,49,50,53)(H4,51,52,54)/b19-17+,20-18+.

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

1-[3-[4-[[3-(diaminomethylideneamino)-2-hydroxypropyl]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine has a molecular weight of 819.37 g/mol, XLogP of 9.92, 45 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]-[(E)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]-2-hydroxypropyl]guanidine is sourced from PubChem (CID 176517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).