4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline

C47H53N3O11 — CID 167004484

IUPAC4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline
SMILESc1cc(OC(Oc2ccc(C(CC3CO3)CC3CO3)cc2)(Oc2ccc(N(CC3CO3)CC3CO3)cc2)Oc2ccc(N(CC3CO3)CC3CO3)cc2)ccc1NCC1CO1
InChIInChI=1S/C47H53N3O11/c1-9-36(10-2-31(1)32(17-40-24-51-40)18-41-25-52-41)58-47(59-37-11-3-33(4-12-37)48-19-42-26-53-42,60-38-13-5-34(6-14-38)49(20-43-27-54-43)21-44-28-55-44)61-39-15-7-35(8-16-39)50(22-45-29-56-45)23-46-30-57-46/h1-16,32,40-46,48H,17-30H2
InChIKeyNYZJNXGXOIHULM-UHFFFAOYSA-N
MW835.95 g/mol
LogP5.59
Rot. Bonds26

About 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline

4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline (PubChem CID 167004484) has the molecular formula C47H53N3O11 and a molecular weight of 835.95 g/mol. Its IUPAC name is 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline
PubChem CID167004484
Molecular FormulaC47H53N3O11
Molecular Weight835.95 g/mol
Exact Mass835.37
IUPAC Name4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline
SMILESc1cc(OC(Oc2ccc(C(CC3CO3)CC3CO3)cc2)(Oc2ccc(N(CC3CO3)CC3CO3)cc2)Oc2ccc(N(CC3CO3)CC3CO3)cc2)ccc1NCC1CO1
InChIInChI=1S/C47H53N3O11/c1-9-36(10-2-31(1)32(17-40-24-51-40)18-41-25-52-41)58-47(59-37-11-3-33(4-12-37)48-19-42-26-53-42,60-38-13-5-34(6-14-38)49(20-43-27-54-43)21-44-28-55-44)61-39-15-7-35(8-16-39)50(22-45-29-56-45)23-46-30-57-46/h1-16,32,40-46,48H,17-30H2
InChIKeyNYZJNXGXOIHULM-UHFFFAOYSA-N
XLogP5.59
TPSA143.14 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.95
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline (CID 167004484) is 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline is c1cc(OC(Oc2ccc(C(CC3CO3)CC3CO3)cc2)(Oc2ccc(N(CC3CO3)CC3CO3)cc2)Oc2ccc(N(CC3CO3)CC3CO3)cc2)ccc1NCC1CO1.
What is the InChIKey of 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline?
The InChIKey is NYZJNXGXOIHULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N3O11/c1-9-36(10-2-31(1)32(17-40-24-51-40)18-41-25-52-41)58-47(59-37-11-3-33(4-12-37)48-19-42-26-53-42,60-38-13-5-34(6-14-38)49(20-43-27-54-43)21-44-28-55-44)61-39-15-7-35(8-16-39)50(22-45-29-56-45)23-46-30-57-46/h1-16,32,40-46,48H,17-30H2.
What are the key properties of 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline?
4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline has a molecular weight of 835.95 g/mol, XLogP of 5.59, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-[4-[1,3-bis(oxiran-2-yl)propan-2-yl]phenoxy]methoxy]-N-(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 167004484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).