azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate

C29H38N2O5 — CID 2787711

IUPACazepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
SMILESC1CCC[NH2+]CC1.COc1ccc(Oc2coc3c(CN4CCCCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5.C6H13N/c1-27-16-6-8-17(9-7-16)29-21-15-28-23-18(22(21)26)10-11-20(25)19(23)14-24-12-4-2-3-5-13-24;1-2-4-6-7-5-3-1/h6-11,15,25H,2-5,12-14H2,1H3;7H,1-6H2
InChIKeyAOEVUVJYJWDSHR-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.17
Rot. Bonds5

About azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate

azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate (PubChem CID 2787711) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate.

Molecular Properties

Compound Nameazepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
PubChem CID2787711
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nameazepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
SMILESC1CCC[NH2+]CC1.COc1ccc(Oc2coc3c(CN4CCCCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5.C6H13N/c1-27-16-6-8-17(9-7-16)29-21-15-28-23-18(22(21)26)10-11-20(25)19(23)14-24-12-4-2-3-5-13-24;1-2-4-6-7-5-3-1/h6-11,15,25H,2-5,12-14H2,1H3;7H,1-6H2
InChIKeyAOEVUVJYJWDSHR-UHFFFAOYSA-N
XLogP4.17
TPSA91.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
The IUPAC name of azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate (CID 2787711) is azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate.
What is the SMILES notation for azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
The canonical SMILES for azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate is C1CCC[NH2+]CC1.COc1ccc(Oc2coc3c(CN4CCCCCC4)c([O-])ccc3c2=O)cc1.
What is the InChIKey of azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
The InChIKey is AOEVUVJYJWDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5.C6H13N/c1-27-16-6-8-17(9-7-16)29-21-15-28-23-18(22(21)26)10-11-20(25)19(23)14-24-12-4-2-3-5-13-24;1-2-4-6-7-5-3-1/h6-11,15,25H,2-5,12-14H2,1H3;7H,1-6H2.
What are the key properties of azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate has a molecular weight of 494.63 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate is sourced from PubChem (CID 2787711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).