3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid

C22H27ClN2O7 — CID 139031392

IUPAC3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(CCC(=O)O)c-2cc1C.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19+;
InChIKeyYWLGQYDVSLBBTP-UUWMJBOLSA-N
MW466.92 g/mol
LogP0.40
Rot. Bonds6

About 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid

3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid (PubChem CID 139031392) has the molecular formula C22H27ClN2O7 and a molecular weight of 466.92 g/mol. Its IUPAC name is 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid.

Molecular Properties

Compound Name3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid
PubChem CID139031392
Molecular FormulaC22H27ClN2O7
Molecular Weight466.92 g/mol
Exact Mass466.15
IUPAC Name3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(CCC(=O)O)c-2cc1C.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19+;
InChIKeyYWLGQYDVSLBBTP-UUWMJBOLSA-N
XLogP0.40
TPSA164.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid?
The IUPAC name of 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid (CID 139031392) is 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid.
What is the SMILES notation for 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid?
The canonical SMILES for 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(CCC(=O)O)c-2cc1C.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid?
The InChIKey is YWLGQYDVSLBBTP-UUWMJBOLSA-N. The full InChI is InChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19+;.
What are the key properties of 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid?
3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid has a molecular weight of 466.92 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid is sourced from PubChem (CID 139031392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).