3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium

C30H32N2O10 — CID 3032967

IUPAC3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium
SMILESC[NH+](C)CCOc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H24N2O3.C6H8O7/c1-25(2)17-18-29-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(26(27)28)21-11-7-4-8-12-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b24-23-;
InChIKeyBXPYIGYEBLKLDU-DCXSSQDFSA-N
MW580.59 g/mol
LogP0.82
Rot. Bonds13

About 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium

3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium (PubChem CID 3032967) has the molecular formula C30H32N2O10 and a molecular weight of 580.59 g/mol. Its IUPAC name is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium.

Molecular Properties

Compound Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium
PubChem CID3032967
Molecular FormulaC30H32N2O10
Molecular Weight580.59 g/mol
Exact Mass580.21
IUPAC Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium
SMILESC[NH+](C)CCOc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H24N2O3.C6H8O7/c1-25(2)17-18-29-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(26(27)28)21-11-7-4-8-12-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b24-23-;
InChIKeyBXPYIGYEBLKLDU-DCXSSQDFSA-N
XLogP0.82
TPSA191.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium?
The IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium (CID 3032967) is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium.
What is the SMILES notation for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium?
The canonical SMILES for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium is C[NH+](C)CCOc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1.O=C([O-])CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium?
The InChIKey is BXPYIGYEBLKLDU-DCXSSQDFSA-N. The full InChI is InChI=1S/C24H24N2O3.C6H8O7/c1-25(2)17-18-29-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(26(27)28)21-11-7-4-8-12-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b24-23-;.
What are the key properties of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium?
3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium has a molecular weight of 580.59 g/mol, XLogP of 0.82, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]ethyl]azanium is sourced from PubChem (CID 3032967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).