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

C50H102N8 — CID 176526595

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

1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine (PubChem CID 176526595) has the molecular formula C50H102N8 and a molecular weight of 815.42 g/mol. Its IUPAC name is 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine
• PubChem CID: 176526595
• Molecular Formula: C50H102N8
• Molecular Weight: 815.42 g/mol
• Exact Mass: 814.82
• IUPAC Name: 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine
• SMILES: [H]/N=C(\N)NCC(C)CN(CCCCCCCC/C=C\CCCCCCCC)CCCCN(CCCCCCCC/C=C/CCCCCCCC)CC(C)CN=C(N)N
• InChI: InChI=1S/C50H102N8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-57(45-47(3)43-55-49(51)52)41-37-38-42-58(46-48(4)44-56-50(53)54)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,47-48H,5-18,23-46H2,1-4H3,(H4,51,52,55)(H4,53,54,56)/b21-19-,22-20+
• InChIKey: OANMNAFWPFNRAU-OLAQIDGISA-N
• XLogP: 12.47
• TPSA: 132.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.42
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine?

The IUPAC name of 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine (CID 176526595) is 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine.

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

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

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

The InChIKey is OANMNAFWPFNRAU-OLAQIDGISA-N. The full InChI is InChI=1S/C50H102N8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-57(45-47(3)43-55-49(51)52)41-37-38-42-58(46-48(4)44-56-50(53)54)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,47-48H,5-18,23-46H2,1-4H3,(H4,51,52,55)(H4,53,54,56)/b21-19-,22-20+.

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

1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine has a molecular weight of 815.42 g/mol, XLogP of 12.47, 45 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-[(E)-octadec-9-enyl]amino]butyl-[(Z)-octadec-9-enyl]amino]-2-methylpropyl]guanidine is sourced from PubChem (CID 176526595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).