bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium

C46H52N3O9+ — CID 90375799

IUPACbis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium
SMILESCC(CCCCCO[N+](=O)OCCCCCC(C)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1
InChIInChI=1S/C46H51N3O9/c1-29(31(3)35-23-39(50)45-37(33-13-17-47-18-14-33)27-43(52)57-41(45)25-35)11-7-5-9-21-55-49(54)56-22-10-6-8-12-30(2)32(4)36-24-40(51)46-38(34-15-19-48-20-16-34)28-44(53)58-42(46)26-36/h13-20,23-32H,5-12,21-22H2,1-4H3,(H-,50,51,52,53)/p+1
InChIKeySCQSYFSYUDNPAP-UHFFFAOYSA-O
MW790.93 g/mol
LogP10.38
Rot. Bonds20

About bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium

bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium (PubChem CID 90375799) has the molecular formula C46H52N3O9+ and a molecular weight of 790.93 g/mol. Its IUPAC name is bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium.

Molecular Properties

Compound Namebis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium
PubChem CID90375799
Molecular FormulaC46H52N3O9+
Molecular Weight790.93 g/mol
Exact Mass790.37
IUPAC Namebis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium
SMILESCC(CCCCCO[N+](=O)OCCCCCC(C)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1
InChIInChI=1S/C46H51N3O9/c1-29(31(3)35-23-39(50)45-37(33-13-17-47-18-14-33)27-43(52)57-41(45)25-35)11-7-5-9-21-55-49(54)56-22-10-6-8-12-30(2)32(4)36-24-40(51)46-38(34-15-19-48-20-16-34)28-44(53)58-42(46)26-36/h13-20,23-32H,5-12,21-22H2,1-4H3,(H-,50,51,52,53)/p+1
InChIKeySCQSYFSYUDNPAP-UHFFFAOYSA-O
XLogP10.38
TPSA165.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-2-one
CID 13308909
4-(4-aminophenyl)-5,7-dihydroxychromen-2-one
CID 23939370
7-(dimethylamino)-4-pyridin-4-ylchromen-2-one
CID 166063810
5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one
CID 71549486
5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol
CID 118642905
7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
CID 134912197
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 986794
2,2-dimethyl-7-octan-2-yl-4-pyridin-4-ylchromen-5-ol
CID 44522939
4-hydroxy-5,7-dithiophen-2-ylchromen-2-one
CID 54725863
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275

Frequently Asked Questions

What is the IUPAC name of bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium?
The IUPAC name of bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium (CID 90375799) is bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium.
What is the SMILES notation for bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium?
The canonical SMILES for bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium is CC(CCCCCO[N+](=O)OCCCCCC(C)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1)C(C)c1cc(O)c2c(-c3ccncc3)cc(=O)oc2c1.
What is the InChIKey of bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium?
The InChIKey is SCQSYFSYUDNPAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H51N3O9/c1-29(31(3)35-23-39(50)45-37(33-13-17-47-18-14-33)27-43(52)57-41(45)25-35)11-7-5-9-21-55-49(54)56-22-10-6-8-12-30(2)32(4)36-24-40(51)46-38(34-15-19-48-20-16-34)28-44(53)58-42(46)26-36/h13-20,23-32H,5-12,21-22H2,1-4H3,(H-,50,51,52,53)/p+1.
What are the key properties of bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium?
bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium has a molecular weight of 790.93 g/mol, XLogP of 10.38, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-(5-hydroxy-2-oxo-4-pyridin-4-ylchromen-7-yl)-6-methyloctoxy]-oxoazanium is sourced from PubChem (CID 90375799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).