sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate

C18H33N2NaO11 — CID 102118611

IUPACsodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate
SMILESCC(O)CON(CCN(OCC(C)O)OCC(C)OC(=O)/C=C\C(=O)[O-])OCC(C)O.[Na+]
InChIInChI=1S/C18H34N2O11.Na/c1-13(21)9-27-19(28-10-14(2)22)7-8-20(29-11-15(3)23)30-12-16(4)31-18(26)6-5-17(24)25;/h5-6,13-16,21-23H,7-12H2,1-4H3,(H,24,25);/q;+1/p-1/b6-5-;
InChIKeyDEDNAVIBQLVBIR-YSMBQZINSA-M
MW476.46 g/mol
LogP-5.30
Rot. Bonds18

About sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate

sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate (PubChem CID 102118611) has the molecular formula C18H33N2NaO11 and a molecular weight of 476.46 g/mol. Its IUPAC name is sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate
PubChem CID102118611
Molecular FormulaC18H33N2NaO11
Molecular Weight476.46 g/mol
Exact Mass476.20
IUPAC Namesodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate
SMILESCC(O)CON(CCN(OCC(C)O)OCC(C)OC(=O)/C=C\C(=O)[O-])OCC(C)O.[Na+]
InChIInChI=1S/C18H34N2O11.Na/c1-13(21)9-27-19(28-10-14(2)22)7-8-20(29-11-15(3)23)30-12-16(4)31-18(26)6-5-17(24)25;/h5-6,13-16,21-23H,7-12H2,1-4H3,(H,24,25);/q;+1/p-1/b6-5-;
InChIKeyDEDNAVIBQLVBIR-YSMBQZINSA-M
XLogP-5.30
TPSA170.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 5-5.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid
CID 101285938
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
CID 140738806
4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
CID 154093639
(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 18683855
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
CID 131747476
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
disodium;(2,3-13C2)but-2-enedioate
CID 118797082

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate (CID 102118611) is sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate is CC(O)CON(CCN(OCC(C)O)OCC(C)OC(=O)/C=C\C(=O)[O-])OCC(C)O.[Na+].
What is the InChIKey of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
The InChIKey is DEDNAVIBQLVBIR-YSMBQZINSA-M. The full InChI is InChI=1S/C18H34N2O11.Na/c1-13(21)9-27-19(28-10-14(2)22)7-8-20(29-11-15(3)23)30-12-16(4)31-18(26)6-5-17(24)25;/h5-6,13-16,21-23H,7-12H2,1-4H3,(H,24,25);/q;+1/p-1/b6-5-;.
What are the key properties of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate has a molecular weight of 476.46 g/mol, XLogP of -5.30, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate is sourced from PubChem (CID 102118611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).