1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol

C81H160N12O8 — CID 58436345

About 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol

1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol (PubChem CID 58436345) has the molecular formula C81H160N12O8 and a molecular weight of 1430.25 g/mol. Its IUPAC name is 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
• PubChem CID: 58436345
• Molecular Formula: C81H160N12O8
• Molecular Weight: 1430.25 g/mol
• Exact Mass: 1429.25
• IUPAC Name: 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
• SMILES: C/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C
• InChI: InChI=1S/C81H160N12O8/c1-61(2)41-69(17)82-25-33-90(34-26-83-70(18)42-62(3)4)49-77(94)53-98-57-81(58-99-54-78(95)50-91(35-27-84-71(19)43-63(5)6)36-28-85-72(20)44-64(7)8,59-100-55-79(96)51-92(37-29-86-73(21)45-65(9)10)38-30-87-74(22)46-66(11)12)60-101-56-80(97)52-93(39-31-88-75(23)47-67(13)14)40-32-89-76(24)48-68(15)16/h61-68,77-80,94-97H,25-60H2,1-24H3/b82-69+,83-70+,84-71+,85-72+,86-73+,87-74+,88-75+,89-76+
• InChIKey: LWYGBANAYOFIEA-SMOPDUPVSA-N
• XLogP: 12.75
• TPSA: 229.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 64
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.25
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?

The IUPAC name of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol (CID 58436345) is 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol.

What is the SMILES notation for 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?

The canonical SMILES for 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol is C/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C.

What is the InChIKey of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?

The InChIKey is LWYGBANAYOFIEA-SMOPDUPVSA-N. The full InChI is InChI=1S/C81H160N12O8/c1-61(2)41-69(17)82-25-33-90(34-26-83-70(18)42-62(3)4)49-77(94)53-98-57-81(58-99-54-78(95)50-91(35-27-84-71(19)43-63(5)6)36-28-85-72(20)44-64(7)8,59-100-55-79(96)51-92(37-29-86-73(21)45-65(9)10)38-30-87-74(22)46-66(11)12)60-101-56-80(97)52-93(39-31-88-75(23)47-67(13)14)40-32-89-76(24)48-68(15)16/h61-68,77-80,94-97H,25-60H2,1-24H3/b82-69+,83-70+,84-71+,85-72+,86-73+,87-74+,88-75+,89-76+.

What are the key properties of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?

1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol has a molecular weight of 1430.25 g/mol, XLogP of 12.75, 64 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol is sourced from PubChem (CID 58436345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).