1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane

C29H54N2O4 — CID 135254045

IUPAC1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane
SMILESCC1C2(OCC3(CO2)COC2(OC3)C(C)C(C)(C)N(C)C(C)(C)C2C)C(C)C(C)(C)N(C)C1(C)C
InChIInChI=1S/C29H54N2O4/c1-19-23(5,6)30(13)24(7,8)20(2)28(19)32-15-27(16-33-28)17-34-29(35-18-27)21(3)25(9,10)31(14)26(11,12)22(29)4/h19-22H,15-18H2,1-14H3
InChIKeyJHSCLWOMXVMNMF-UHFFFAOYSA-N
MW494.76 g/mol
LogP5.01
Rot. Bonds

About 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane

1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane (PubChem CID 135254045) has the molecular formula C29H54N2O4 and a molecular weight of 494.76 g/mol. Its IUPAC name is 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane.

Molecular Properties

Compound Name1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane
PubChem CID135254045
Molecular FormulaC29H54N2O4
Molecular Weight494.76 g/mol
Exact Mass494.41
IUPAC Name1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane
SMILESCC1C2(OCC3(CO2)COC2(OC3)C(C)C(C)(C)N(C)C(C)(C)C2C)C(C)C(C)(C)N(C)C1(C)C
InChIInChI=1S/C29H54N2O4/c1-19-23(5,6)30(13)24(7,8)20(2)28(19)32-15-27(16-33-28)17-34-29(35-18-27)21(3)25(9,10)31(14)26(11,12)22(29)4/h19-22H,15-18H2,1-14H3
InChIKeyJHSCLWOMXVMNMF-UHFFFAOYSA-N
XLogP5.01
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane?
The IUPAC name of 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane (CID 135254045) is 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane.
What is the SMILES notation for 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane?
The canonical SMILES for 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane is CC1C2(OCC3(CO2)COC2(OC3)C(C)C(C)(C)N(C)C(C)(C)C2C)C(C)C(C)(C)N(C)C1(C)C.
What is the InChIKey of 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane?
The InChIKey is JHSCLWOMXVMNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O4/c1-19-23(5,6)30(13)24(7,8)20(2)28(19)32-15-27(16-33-28)17-34-29(35-18-27)21(3)25(9,10)31(14)26(11,12)22(29)4/h19-22H,15-18H2,1-14H3.
What are the key properties of 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane?
1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane has a molecular weight of 494.76 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,4,4,5,13,14,14,15,16,16,17-tetradecamethyl-7,11,18,21-tetraoxa-3,15-diazatrispiro[5.2.2.512.29.26]henicosane is sourced from PubChem (CID 135254045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).