3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium

C38H31N3O7 — CID 139071279

IUPAC3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium
SMILESCN(C)C=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C23H16O6.C12H8N2.C3H7NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-8H;3H,1-2H3
InChIKeyPHHQHCNNJNKIGW-UHFFFAOYSA-N
MW641.68 g/mol
LogP5.67
Rot. Bonds5

About 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium (PubChem CID 139071279) has the molecular formula C38H31N3O7 and a molecular weight of 641.68 g/mol. Its IUPAC name is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium.

Molecular Properties

Compound Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium
PubChem CID139071279
Molecular FormulaC38H31N3O7
Molecular Weight641.68 g/mol
Exact Mass641.22
IUPAC Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium
SMILESCN(C)C=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C23H16O6.C12H8N2.C3H7NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-8H;3H,1-2H3
InChIKeyPHHQHCNNJNKIGW-UHFFFAOYSA-N
XLogP5.67
TPSA165.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-, compd. with N1,N1-diethyl-N4-(6-methoxy-8-quinolinyl)-1,4-pentanediamine (1:1)
CID 12474
Quinolinium, 1,6-dimethyl-2-(p-(dimethylamino)phenyl)-, salt with 4,4'-methylenebis(3-hydroxy-2-naphthoic acid) (2:1)
CID 54699051
3-hydroxy-N-(3-quinoxalin-2-ylphenyl)naphthalene-2-carboxamide
CID 2232161
(2S)-2-acetamido-N-[(1S)-1-[[(1S)-1-formylpentyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide; 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylate; 2-[(E)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-N,N,1-trimethyl-quinolin-1-ium-6-amine
CID 86574619
Quinolinium 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate)
CID 129656383
Pamoic acid . 2pyridine
CID 139054891
1,10-Phenanthrolinium 2,2'-biphenyldicarboxylate
CID 139077377
2,4 lutidinium pamoate DMF solvate
CID 139195749
3,4 lutidinium pamoate DMF solvate
CID 139195750
3,5 lutidinium pamoate DMF solvate
CID 139195751
2,3 lutidinium pamoate NMP solvate
CID 139195752
Bis(2-picoline) pamoaic acid co-crystal
CID 139195755

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium?
The IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium (CID 139071279) is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium.
What is the SMILES notation for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium?
The canonical SMILES for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium is CN(C)C=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium?
The InChIKey is PHHQHCNNJNKIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C12H8N2.C3H7NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-8H;3H,1-2H3.
What are the key properties of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium?
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium has a molecular weight of 641.68 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;1,10-phenanthrolin-10-ium is sourced from PubChem (CID 139071279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).