2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine

C32H36N2O11 — CID 3037194

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCCN(C)C)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H28N2O4.C6H8O7/c1-27(2)18-7-19-32-24-16-12-21(13-17-24)25(20-10-14-23(31-3)15-11-20)26(28(29)30)22-8-5-4-6-9-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-17H,7,18-19H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChIKeySTAHNFFHFRNPMD-OQKDUQJOSA-N
MW624.64 g/mol
LogP3.97
Rot. Bonds15

About 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 3037194) has the molecular formula C32H36N2O11 and a molecular weight of 624.64 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID3037194
Molecular FormulaC32H36N2O11
Molecular Weight624.64 g/mol
Exact Mass624.23
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCCN(C)C)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H28N2O4.C6H8O7/c1-27(2)18-7-19-32-24-16-12-21(13-17-24)25(20-10-14-23(31-3)15-11-20)26(28(29)30)22-8-5-4-6-9-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-17H,7,18-19H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChIKeySTAHNFFHFRNPMD-OQKDUQJOSA-N
XLogP3.97
TPSA196.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.64
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 3037194) is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine is COc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCCN(C)C)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is STAHNFFHFRNPMD-OQKDUQJOSA-N. The full InChI is InChI=1S/C26H28N2O4.C6H8O7/c1-27(2)18-7-19-32-24-16-12-21(13-17-24)25(20-10-14-23(31-3)15-11-20)26(28(29)30)22-8-5-4-6-9-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-17H,7,18-19H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 624.64 g/mol, XLogP of 3.97, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 3037194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).