[3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide

C24H30INO5 — CID 44578510

IUPAC[3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide
SMILESCc1c(C)c2ccc(OCCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIInChI=1S/C24H29NO5.HI/c1-16-17(2)24(27)30-23-15-20(8-9-22(16)23)28-10-6-7-11-29-21-13-18(25(3,4)5)12-19(26)14-21;/h8-9,12-15H,6-7,10-11H2,1-5H3;1H
InChIKeyWVUYESXWTDNQAA-UHFFFAOYSA-N
MW539.41 g/mol
LogP1.55
Rot. Bonds8

About [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide

[3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide (PubChem CID 44578510) has the molecular formula C24H30INO5 and a molecular weight of 539.41 g/mol. Its IUPAC name is [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide
PubChem CID44578510
Molecular FormulaC24H30INO5
Molecular Weight539.41 g/mol
Exact Mass539.12
IUPAC Name[3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide
SMILESCc1c(C)c2ccc(OCCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIInChI=1S/C24H29NO5.HI/c1-16-17(2)24(27)30-23-15-20(8-9-22(16)23)28-10-6-7-11-29-21-13-18(25(3,4)5)12-19(26)14-21;/h8-9,12-15H,6-7,10-11H2,1-5H3;1H
InChIKeyWVUYESXWTDNQAA-UHFFFAOYSA-N
XLogP1.55
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-(N-benzyl-N-methylamino)-2-oxo-2H-chromene-3-carboxylic acid
CID 72696735
4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 10317514
3-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 10384998
3-[4-[3-(Dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one
CID 57396496
4,7-Dimethyl-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]coumarin
CID 129840972
4-methyl-7-{3-[4-(2-methylphenyl)-1-piperazinyl]propoxy}-2H-chromen-2-one
CID 1820316
6-hexyl-7-hydroxy-N-(3-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 5597667
4-[3-[4-(Dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one
CID 6540227
3,4-Dimethyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 10340492
5-[4-(Dimethylamino)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol
CID 21959296
4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one
CID 135259599
7-(Diethylamino)-4-(hydroxymethyl)coumarin
CID 14532761

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
The IUPAC name of [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide (CID 44578510) is [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide.
What is the SMILES notation for [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
The canonical SMILES for [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide is Cc1c(C)c2ccc(OCCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-].
What is the InChIKey of [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
The InChIKey is WVUYESXWTDNQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5.HI/c1-16-17(2)24(27)30-23-15-20(8-9-22(16)23)28-10-6-7-11-29-21-13-18(25(3,4)5)12-19(26)14-21;/h8-9,12-15H,6-7,10-11H2,1-5H3;1H.
What are the key properties of [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
[3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide has a molecular weight of 539.41 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3,4-dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide is sourced from PubChem (CID 44578510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).