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

C23H28INO5 — CID 44578479

IUPAC[3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide
SMILESCc1c(C)c2ccc(OCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIInChI=1S/C23H27NO5.HI/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-6-10-28-20-12-17(24(3,4)5)11-18(25)13-20;/h7-8,11-14H,6,9-10H2,1-5H3;1H
InChIKeyANOBKSRPWWJDLQ-UHFFFAOYSA-N
MW525.38 g/mol
LogP1.16
Rot. Bonds7

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

[3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide (PubChem CID 44578479) has the molecular formula C23H28INO5 and a molecular weight of 525.38 g/mol. Its IUPAC name is [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide
PubChem CID44578479
Molecular FormulaC23H28INO5
Molecular Weight525.38 g/mol
Exact Mass525.10
IUPAC Name[3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide
SMILESCc1c(C)c2ccc(OCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIInChI=1S/C23H27NO5.HI/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-6-10-28-20-12-17(24(3,4)5)11-18(25)13-20;/h7-8,11-14H,6,9-10H2,1-5H3;1H
InChIKeyANOBKSRPWWJDLQ-UHFFFAOYSA-N
XLogP1.16
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
The IUPAC name of [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide (CID 44578479) is [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide.
What is the SMILES notation for [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
The canonical SMILES for [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide is Cc1c(C)c2ccc(OCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-].
What is the InChIKey of [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
The InChIKey is ANOBKSRPWWJDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5.HI/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-6-10-28-20-12-17(24(3,4)5)11-18(25)13-20;/h7-8,11-14H,6,9-10H2,1-5H3;1H.
What are the key properties of [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide?
[3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide has a molecular weight of 525.38 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide is sourced from PubChem (CID 44578479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).