sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate

C28H28N3NaO5 — CID 23686881

IUPACsodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate
SMILESCCC(OCc1cc(NCCCC(=O)[O-])cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O.[Na+]
InChIInChI=1S/C28H29N3O5.Na/c1-2-25(28(34)35)36-17-18-14-19(29-13-7-12-26(32)33)16-20(15-18)30-27-21-8-3-5-10-23(21)31-24-11-6-4-9-22(24)27;/h3-6,8-11,14-16,25,29H,2,7,12-13,17H2,1H3,(H,30,31)(H,32,33)(H,34,35);/q;+1/p-1
InChIKeyOGRGAZYAKNRROA-UHFFFAOYSA-M
MW509.54 g/mol
LogP1.46
Rot. Bonds12

About sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate

sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate (PubChem CID 23686881) has the molecular formula C28H28N3NaO5 and a molecular weight of 509.54 g/mol. Its IUPAC name is sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate.

Molecular Properties

Compound Namesodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate
PubChem CID23686881
Molecular FormulaC28H28N3NaO5
Molecular Weight509.54 g/mol
Exact Mass509.19
IUPAC Namesodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate
SMILESCCC(OCc1cc(NCCCC(=O)[O-])cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O.[Na+]
InChIInChI=1S/C28H29N3O5.Na/c1-2-25(28(34)35)36-17-18-14-19(29-13-7-12-26(32)33)16-20(15-18)30-27-21-8-3-5-10-23(21)31-24-11-6-4-9-22(24)27;/h3-6,8-11,14-16,25,29H,2,7,12-13,17H2,1H3,(H,30,31)(H,32,33)(H,34,35);/q;+1/p-1
InChIKeyOGRGAZYAKNRROA-UHFFFAOYSA-M
XLogP1.46
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate?
The IUPAC name of sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate (CID 23686881) is sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate.
What is the SMILES notation for sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate?
The canonical SMILES for sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate is CCC(OCc1cc(NCCCC(=O)[O-])cc(Nc2c3ccccc3nc3ccccc23)c1)C(=O)O.[Na+].
What is the InChIKey of sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate?
The InChIKey is OGRGAZYAKNRROA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N3O5.Na/c1-2-25(28(34)35)36-17-18-14-19(29-13-7-12-26(32)33)16-20(15-18)30-27-21-8-3-5-10-23(21)31-24-11-6-4-9-22(24)27;/h3-6,8-11,14-16,25,29H,2,7,12-13,17H2,1H3,(H,30,31)(H,32,33)(H,34,35);/q;+1/p-1.
What are the key properties of sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate?
sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate has a molecular weight of 509.54 g/mol, XLogP of 1.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(acridin-9-ylamino)-5-(1-carboxypropoxymethyl)anilino]butanoate is sourced from PubChem (CID 23686881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).