4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate

C27H23N3O5 — CID 123351107

IUPAC4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate
SMILESCN(C)c1ccc2c(c1)Oc1c3c(ccc1=C2c1ccc(C(=O)[O-])cc1C(=O)O)=CC([NH2+]N)C=C3
InChIInChI=1S/C27H23N3O5/c1-30(2)17-6-10-20-23(13-17)35-25-18-9-5-16(29-28)11-14(18)3-8-21(25)24(20)19-7-4-15(26(31)32)12-22(19)27(33)34/h3-13,16,29H,28H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyHXTQCWRLUAQQGL-UHFFFAOYSA-N
MW469.50 g/mol
LogP-0.22
Rot. Bonds5

About 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate

4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate (PubChem CID 123351107) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate.

Molecular Properties

Compound Name4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate
PubChem CID123351107
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate
SMILESCN(C)c1ccc2c(c1)Oc1c3c(ccc1=C2c1ccc(C(=O)[O-])cc1C(=O)O)=CC([NH2+]N)C=C3
InChIInChI=1S/C27H23N3O5/c1-30(2)17-6-10-20-23(13-17)35-25-18-9-5-16(29-28)11-14(18)3-8-21(25)24(20)19-7-4-15(26(31)32)12-22(19)27(33)34/h3-13,16,29H,28H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyHXTQCWRLUAQQGL-UHFFFAOYSA-N
XLogP-0.22
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
CID 171100374
2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid
CID 143870807
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
CID 121361236
4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716859
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
CID 143553304
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid
CID 126748251
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid
CID 5289288
2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid
CID 175363408
4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716841

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate?
The IUPAC name of 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate (CID 123351107) is 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate.
What is the SMILES notation for 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate?
The canonical SMILES for 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate is CN(C)c1ccc2c(c1)Oc1c3c(ccc1=C2c1ccc(C(=O)[O-])cc1C(=O)O)=CC([NH2+]N)C=C3.
What is the InChIKey of 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate?
The InChIKey is HXTQCWRLUAQQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-30(2)17-6-10-20-23(13-17)35-25-18-9-5-16(29-28)11-14(18)3-8-21(25)24(20)19-7-4-15(26(31)32)12-22(19)27(33)34/h3-13,16,29H,28H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate?
4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate has a molecular weight of 469.50 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate is sourced from PubChem (CID 123351107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).