3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C36H63N3O9 — CID 73091962

IUPAC3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)OC(C(C)C)C(=O)N1C
InChIInChI=1S/C36H63N3O9/c1-16-23(11)26-35(44)47-28(20(5)6)31(40)37(13)25(18-19(3)4)34(43)46-29(21(7)8)32(41)38(14)27(24(12)17-2)36(45)48-30(22(9)10)33(42)39(26)15/h19-30H,16-18H2,1-15H3
InChIKeyVMUDDRIYPOJBCX-UHFFFAOYSA-N
MW681.91 g/mol
LogP4.32
Rot. Bonds9

About 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 73091962) has the molecular formula C36H63N3O9 and a molecular weight of 681.91 g/mol. Its IUPAC name is 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID73091962
Molecular FormulaC36H63N3O9
Molecular Weight681.91 g/mol
Exact Mass681.46
IUPAC Name3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)OC(C(C)C)C(=O)N1C
InChIInChI=1S/C36H63N3O9/c1-16-23(11)26-35(44)47-28(20(5)6)31(40)37(13)25(18-19(3)4)34(43)46-29(21(7)8)32(41)38(14)27(24(12)17-2)36(45)48-30(22(9)10)33(42)39(26)15/h19-30H,16-18H2,1-15H3
InChIKeyVMUDDRIYPOJBCX-UHFFFAOYSA-N
XLogP4.32
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.91
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 73091962) is 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)OC(C(C)C)C(=O)N1C.
What is the InChIKey of 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is VMUDDRIYPOJBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O9/c1-16-23(11)26-35(44)47-28(20(5)6)31(40)37(13)25(18-19(3)4)34(43)46-29(21(7)8)32(41)38(14)27(24(12)17-2)36(45)48-30(22(9)10)33(42)39(26)15/h19-30H,16-18H2,1-15H3.
What are the key properties of 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 681.91 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 73091962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).