3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C44H46N6O10 — CID 162474958

IUPAC3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCOCCOCCOCCOCc3cn(-c4ccc(C(=O)C=O)cc4)nn3)ccc21
InChIInChI=1S/C44H46N6O10/c1-48(2)33-10-13-37-40(24-33)59-41-25-34(49(3)4)11-14-38(41)44(37)36-12-7-30(23-35(36)43(54)60-44)42(53)45-15-16-55-17-18-56-19-20-57-21-22-58-28-31-26-50(47-46-31)32-8-5-29(6-9-32)39(52)27-51/h5-14,23-27H,15-22,28H2,1-4H3,(H,45,53)
InChIKeySFZYQDBTHNMVTM-UHFFFAOYSA-N
MW818.88 g/mol
LogP4.35
Rot. Bonds20

About 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 162474958) has the molecular formula C44H46N6O10 and a molecular weight of 818.88 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
PubChem CID162474958
Molecular FormulaC44H46N6O10
Molecular Weight818.88 g/mol
Exact Mass818.33
IUPAC Name3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCOCCOCCOCCOCc3cn(-c4ccc(C(=O)C=O)cc4)nn3)ccc21
InChIInChI=1S/C44H46N6O10/c1-48(2)33-10-13-37-40(24-33)59-41-25-34(49(3)4)11-14-38(41)44(37)36-12-7-30(23-35(36)43(54)60-44)42(53)45-15-16-55-17-18-56-19-20-57-21-22-58-28-31-26-50(47-46-31)32-8-5-29(6-9-32)39(52)27-51/h5-14,23-27H,15-22,28H2,1-4H3,(H,45,53)
InChIKeySFZYQDBTHNMVTM-UHFFFAOYSA-N
XLogP4.35
TPSA172.88 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 162474958) is 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCOCCOCCOCCOCc3cn(-c4ccc(C(=O)C=O)cc4)nn3)ccc21.
What is the InChIKey of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The InChIKey is SFZYQDBTHNMVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O10/c1-48(2)33-10-13-37-40(24-33)59-41-25-34(49(3)4)11-14-38(41)44(37)36-12-7-30(23-35(36)43(54)60-44)42(53)45-15-16-55-17-18-56-19-20-57-21-22-58-28-31-26-50(47-46-31)32-8-5-29(6-9-32)39(52)27-51/h5-14,23-27H,15-22,28H2,1-4H3,(H,45,53).
What are the key properties of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 818.88 g/mol, XLogP of 4.35, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 162474958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).