1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea

C42H42F44N4O6 — CID 155355113

About 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea

1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea (PubChem CID 155355113) has the molecular formula C42H42F44N4O6 and a molecular weight of 1534.73 g/mol. Its IUPAC name is 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea.

Molecular Properties

• Compound Name: 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea
• PubChem CID: 155355113
• Molecular Formula: C42H42F44N4O6
• Molecular Weight: 1534.73 g/mol
• Exact Mass: 1534.24
• IUPAC Name: 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea
• SMILES: NC(=O)N(CCCCCCN(C(N)=O)C(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C42H42F44N4O6/c43-23(44,27(51,52)31(59,60)35(67,68)39(75,76)77)5-11-93-15-19(16-94-12-6-24(45,46)28(53,54)32(61,62)36(69,70)40(78,79)80)89(21(87)91)9-3-1-2-4-10-90(22(88)92)20(17-95-13-7-25(47,48)29(55,56)33(63,64)37(71,72)41(81,82)83)18-96-14-8-26(49,50)30(57,58)34(65,66)38(73,74)42(84,85)86/h19-20H,1-18H2,(H2,87,91)(H2,88,92)
• InChIKey: FTNXOSPIUKTEDM-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 129.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1534.73
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea?

The IUPAC name of 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea (CID 155355113) is 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea.

What is the SMILES notation for 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea?

The canonical SMILES for 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea is NC(=O)N(CCCCCCN(C(N)=O)C(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea?

The InChIKey is FTNXOSPIUKTEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F44N4O6/c43-23(44,27(51,52)31(59,60)35(67,68)39(75,76)77)5-11-93-15-19(16-94-12-6-24(45,46)28(53,54)32(61,62)36(69,70)40(78,79)80)89(21(87)91)9-3-1-2-4-10-90(22(88)92)20(17-95-13-7-25(47,48)29(55,56)33(63,64)37(71,72)41(81,82)83)18-96-14-8-26(49,50)30(57,58)34(65,66)38(73,74)42(84,85)86/h19-20H,1-18H2,(H2,87,91)(H2,88,92).

What are the key properties of 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea?

1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea has a molecular weight of 1534.73 g/mol, XLogP of 16.09, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl]-1-[6-[1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptoxy)propan-2-yl-carbamoylamino]hexyl]urea is sourced from PubChem (CID 155355113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).