1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea

C34H60N4O8 — CID 130347314

IUPAC1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea
SMILESCCCOCC(CC)N(C(=O)NC1CC2(CCOCC2)N(O)C2(CCOCC2)C1)C1CC2(CCOCC2)N(O)C2(CCOCC2)C1
InChIInChI=1S/C34H60N4O8/c1-3-13-46-26-28(4-2)36(29-24-33(9-18-44-19-10-33)38(41)34(25-29)11-20-45-21-12-34)30(39)35-27-22-31(5-14-42-15-6-31)37(40)32(23-27)7-16-43-17-8-32/h27-29,40-41H,3-26H2,1-2H3,(H,35,39)
InChIKeyWXSHFOCJVBEVKK-UHFFFAOYSA-N
MW652.87 g/mol
LogP4.11
Rot. Bonds8

About 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea

1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea (PubChem CID 130347314) has the molecular formula C34H60N4O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea.

Molecular Properties

Compound Name1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea
PubChem CID130347314
Molecular FormulaC34H60N4O8
Molecular Weight652.87 g/mol
Exact Mass652.44
IUPAC Name1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea
SMILESCCCOCC(CC)N(C(=O)NC1CC2(CCOCC2)N(O)C2(CCOCC2)C1)C1CC2(CCOCC2)N(O)C2(CCOCC2)C1
InChIInChI=1S/C34H60N4O8/c1-3-13-46-26-28(4-2)36(29-24-33(9-18-44-19-10-33)38(41)34(25-29)11-20-45-21-12-34)30(39)35-27-22-31(5-14-42-15-6-31)37(40)32(23-27)7-16-43-17-8-32/h27-29,40-41H,3-26H2,1-2H3,(H,35,39)
InChIKeyWXSHFOCJVBEVKK-UHFFFAOYSA-N
XLogP4.11
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.87
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea?
The IUPAC name of 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea (CID 130347314) is 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea.
What is the SMILES notation for 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea?
The canonical SMILES for 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea is CCCOCC(CC)N(C(=O)NC1CC2(CCOCC2)N(O)C2(CCOCC2)C1)C1CC2(CCOCC2)N(O)C2(CCOCC2)C1.
What is the InChIKey of 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea?
The InChIKey is WXSHFOCJVBEVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O8/c1-3-13-46-26-28(4-2)36(29-24-33(9-18-44-19-10-33)38(41)34(25-29)11-20-45-21-12-34)30(39)35-27-22-31(5-14-42-15-6-31)37(40)32(23-27)7-16-43-17-8-32/h27-29,40-41H,3-26H2,1-2H3,(H,35,39).
What are the key properties of 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea?
1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea has a molecular weight of 652.87 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(7-hydroxy-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl)-1-(1-propoxybutan-2-yl)urea is sourced from PubChem (CID 130347314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).