1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine

C22H51N9 — CID 176539450

About 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine

1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine (PubChem CID 176539450) has the molecular formula C22H51N9 and a molecular weight of 441.71 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine
• PubChem CID: 176539450
• Molecular Formula: C22H51N9
• Molecular Weight: 441.71 g/mol
• Exact Mass: 441.43
• IUPAC Name: 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine
• SMILES: CC(C)/N=C(\NCCNCCNCCNCCN=C(NC(C)C)NC(C)C)NC(C)C
• InChI: InChI=1S/C22H51N9/c1-17(2)28-21(29-18(3)4)26-15-13-24-11-9-23-10-12-25-14-16-27-22(30-19(5)6)31-20(7)8/h17-20,23-25H,9-16H2,1-8H3,(H2,26,28,29)(H2,27,30,31)
• InChIKey: UCUFPBJUFLHDCM-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 108.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.71
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine?

The IUPAC name of 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine (CID 176539450) is 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine.

What is the SMILES notation for 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine?

The canonical SMILES for 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine is CC(C)/N=C(\NCCNCCNCCNCCN=C(NC(C)C)NC(C)C)NC(C)C.

What is the InChIKey of 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine?

The InChIKey is UCUFPBJUFLHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H51N9/c1-17(2)28-21(29-18(3)4)26-15-13-24-11-9-23-10-12-25-14-16-27-22(30-19(5)6)31-20(7)8/h17-20,23-25H,9-16H2,1-8H3,(H2,26,28,29)(H2,27,30,31).

What are the key properties of 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine?

1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine has a molecular weight of 441.71 g/mol, XLogP of 0.46, 16 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 176539450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).