sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate

C29H30N2NaO5+ — CID 23716983

IUPACsodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]
InChIInChI=1S/C29H30N2O5.Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)24-15-18(28(32)33)9-12-21(24)29(34)35;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);/q;+1
InChIKeyHRSPOERCBDCOBW-UHFFFAOYSA-N
MW509.56 g/mol
LogP0.93
Rot. Bonds8

About sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate

sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 23716983) has the molecular formula C29H30N2NaO5+ and a molecular weight of 509.56 g/mol. Its IUPAC name is sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Namesodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID23716983
Molecular FormulaC29H30N2NaO5+
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Namesodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]
InChIInChI=1S/C29H30N2O5.Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)24-15-18(28(32)33)9-12-21(24)29(34)35;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);/q;+1
InChIKeyHRSPOERCBDCOBW-UHFFFAOYSA-N
XLogP0.93
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate (CID 23716983) is sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate is CCN(CC)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+].
What is the InChIKey of sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is HRSPOERCBDCOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5.Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)24-15-18(28(32)33)9-12-21(24)29(34)35;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);/q;+1.
What are the key properties of sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate?
sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 509.56 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-carboxy-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 23716983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).