4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine

C49H46N3O6+ — CID 73438901

IUPAC4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine
SMILESCc1cc(CCc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C26H30N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(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/h6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;
InChIKeyIRLLFNDUDVCDKG-UHFFFAOYSA-N
MW772.92 g/mol
LogP9.31
Rot. Bonds9

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine (PubChem CID 73438901) has the molecular formula C49H46N3O6+ and a molecular weight of 772.92 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine.

Molecular Properties

Compound Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine
PubChem CID73438901
Molecular FormulaC49H46N3O6+
Molecular Weight772.92 g/mol
Exact Mass772.34
IUPAC Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine
SMILESCc1cc(CCc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C26H30N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(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/h6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;
InChIKeyIRLLFNDUDVCDKG-UHFFFAOYSA-N
XLogP9.31
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.92
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine?
The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine (CID 73438901) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine.
What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine?
The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine is Cc1cc(CCc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.
What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine?
The InChIKey is IRLLFNDUDVCDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(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/h6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;.
What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine?
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine has a molecular weight of 772.92 g/mol, XLogP of 9.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-N,N,1-trimethylquinolin-1-ium-6-amine is sourced from PubChem (CID 73438901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).