4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate

C31H37N3O5 — CID 59839462

IUPAC4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate
SMILESCCN(CCCC(=O)[O-])c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC
InChIInChI=1S/C31H37N3O5/c1-8-34(15-9-10-30(35)36)25-19-26(37-6)24(18-29(25)38-7)31-22-13-11-20(32(2)3)16-27(22)39-28-17-21(33(4)5)12-14-23(28)31/h11-14,16-19H,8-10,15H2,1-7H3
InChIKeyLMKILQQZRDRHIT-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.68
Rot. Bonds10

About 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate

4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate (PubChem CID 59839462) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate
PubChem CID59839462
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate
SMILESCCN(CCCC(=O)[O-])c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC
InChIInChI=1S/C31H37N3O5/c1-8-34(15-9-10-30(35)36)25-19-26(37-6)24(18-29(25)38-7)31-22-13-11-20(32(2)3)16-27(22)39-28-17-21(33(4)5)12-14-23(28)31/h11-14,16-19H,8-10,15H2,1-7H3
InChIKeyLMKILQQZRDRHIT-UHFFFAOYSA-N
XLogP3.68
TPSA81.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate?
The IUPAC name of 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate (CID 59839462) is 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate.
What is the SMILES notation for 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate?
The canonical SMILES for 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate is CCN(CCCC(=O)[O-])c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.
What is the InChIKey of 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate?
The InChIKey is LMKILQQZRDRHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-8-34(15-9-10-30(35)36)25-19-26(37-6)24(18-29(25)38-7)31-22-13-11-20(32(2)3)16-27(22)39-28-17-21(33(4)5)12-14-23(28)31/h11-14,16-19H,8-10,15H2,1-7H3.
What are the key properties of 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate?
4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate has a molecular weight of 531.65 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate is sourced from PubChem (CID 59839462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).