3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)

C61H56N4O6 — CID 54699051

IUPAC3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)
SMILESCc1ccc2c(ccc(-c3ccc(N(C)C)cc3)[n+]2C)c1.Cc1ccc2c(ccc(-c3ccc(N(C)C)cc3)[n+]2C)c1.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.2C19H21N2/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;2*1-14-5-11-19-16(13-14)8-12-18(21(19)4)15-6-9-17(10-7-15)20(2)3/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*5-13H,1-4H3/q;2*+1/p-2
InChIKeyPCXBADRHMZSHCN-UHFFFAOYSA-L
MW941.14 g/mol
LogP10.54
Rot. Bonds8

About 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)

3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline) (PubChem CID 54699051) has the molecular formula C61H56N4O6 and a molecular weight of 941.14 g/mol. Its IUPAC name is 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline).

Molecular Properties

Compound Name3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)
PubChem CID54699051
Molecular FormulaC61H56N4O6
Molecular Weight941.14 g/mol
Exact Mass940.42
IUPAC Name3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)
SMILESCc1ccc2c(ccc(-c3ccc(N(C)C)cc3)[n+]2C)c1.Cc1ccc2c(ccc(-c3ccc(N(C)C)cc3)[n+]2C)c1.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.2C19H21N2/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;2*1-14-5-11-19-16(13-14)8-12-18(21(19)4)15-6-9-17(10-7-15)20(2)3/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*5-13H,1-4H3/q;2*+1/p-2
InChIKeyPCXBADRHMZSHCN-UHFFFAOYSA-L
XLogP10.54
TPSA134.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.14
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)?
The IUPAC name of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline) (CID 54699051) is 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline).
What is the SMILES notation for 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)?
The canonical SMILES for 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline) is Cc1ccc2c(ccc(-c3ccc(N(C)C)cc3)[n+]2C)c1.Cc1ccc2c(ccc(-c3ccc(N(C)C)cc3)[n+]2C)c1.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-].
What is the InChIKey of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)?
The InChIKey is PCXBADRHMZSHCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H16O6.2C19H21N2/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;2*1-14-5-11-19-16(13-14)8-12-18(21(19)4)15-6-9-17(10-7-15)20(2)3/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*5-13H,1-4H3/q;2*+1/p-2.
What are the key properties of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline)?
3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline) has a molecular weight of 941.14 g/mol, XLogP of 10.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(4-(1,6-dimethylquinolin-1-ium-2-yl)-N,N-dimethylaniline) is sourced from PubChem (CID 54699051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).