9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride

C30H19ClN4O7 — CID 23363988

IUPAC9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride
SMILESCl.Nc1cc(C(=O)OC(=O)c2cc(N)cc3c2c(C(=O)O)cc2cccnc23)c2c(C(=O)O)cc3cccnc3c2c1
InChIInChI=1S/C30H18N4O7.ClH/c31-15-9-17-23(19(27(35)36)7-13-3-1-5-33-25(13)17)21(11-15)29(39)41-30(40)22-12-16(32)10-18-24(22)20(28(37)38)8-14-4-2-6-34-26(14)18;/h1-12H,31-32H2,(H,35,36)(H,37,38);1H
InChIKeyPFWCIHLFJICNCB-UHFFFAOYSA-N
MW582.96 g/mol
LogP5.07
Rot. Bonds4

About 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride

9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride (PubChem CID 23363988) has the molecular formula C30H19ClN4O7 and a molecular weight of 582.96 g/mol. Its IUPAC name is 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride
PubChem CID23363988
Molecular FormulaC30H19ClN4O7
Molecular Weight582.96 g/mol
Exact Mass582.09
IUPAC Name9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride
SMILESCl.Nc1cc(C(=O)OC(=O)c2cc(N)cc3c2c(C(=O)O)cc2cccnc23)c2c(C(=O)O)cc3cccnc3c2c1
InChIInChI=1S/C30H18N4O7.ClH/c31-15-9-17-23(19(27(35)36)7-13-3-1-5-33-25(13)17)21(11-15)29(39)41-30(40)22-12-16(32)10-18-24(22)20(28(37)38)8-14-4-2-6-34-26(14)18;/h1-12H,31-32H2,(H,35,36)(H,37,38);1H
InChIKeyPFWCIHLFJICNCB-UHFFFAOYSA-N
XLogP5.07
TPSA195.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride?
The IUPAC name of 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride (CID 23363988) is 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride is Cl.Nc1cc(C(=O)OC(=O)c2cc(N)cc3c2c(C(=O)O)cc2cccnc23)c2c(C(=O)O)cc3cccnc3c2c1.
What is the InChIKey of 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride?
The InChIKey is PFWCIHLFJICNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4O7.ClH/c31-15-9-17-23(19(27(35)36)7-13-3-1-5-33-25(13)17)21(11-15)29(39)41-30(40)22-12-16(32)10-18-24(22)20(28(37)38)8-14-4-2-6-34-26(14)18;/h1-12H,31-32H2,(H,35,36)(H,37,38);1H.
What are the key properties of 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride?
9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride has a molecular weight of 582.96 g/mol, XLogP of 5.07, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 23363988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).