4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid

C22H17NO7 — CID 20716859

IUPAC4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESNCC1=C2Oc3cc(O)ccc3C(c3ccc(C(=O)O)cc3C(=O)O)=C2C=CC1O
InChIInChI=1S/C22H17NO7/c23-9-16-17(25)6-5-14-19(13-4-2-11(24)8-18(13)30-20(14)16)12-3-1-10(21(26)27)7-15(12)22(28)29/h1-8,17,24-25H,9,23H2,(H,26,27)(H,28,29)
InChIKeyYWVYDRYAIBCESO-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.13
Rot. Bonds4

About 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 20716859) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid
PubChem CID20716859
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESNCC1=C2Oc3cc(O)ccc3C(c3ccc(C(=O)O)cc3C(=O)O)=C2C=CC1O
InChIInChI=1S/C22H17NO7/c23-9-16-17(25)6-5-14-19(13-4-2-11(24)8-18(13)30-20(14)16)12-3-1-10(21(26)27)7-15(12)22(28)29/h1-8,17,24-25H,9,23H2,(H,26,27)(H,28,29)
InChIKeyYWVYDRYAIBCESO-UHFFFAOYSA-N
XLogP2.13
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 20716859) is 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid is NCC1=C2Oc3cc(O)ccc3C(c3ccc(C(=O)O)cc3C(=O)O)=C2C=CC1O.
What is the InChIKey of 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is YWVYDRYAIBCESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO7/c23-9-16-17(25)6-5-14-19(13-4-2-11(24)8-18(13)30-20(14)16)12-3-1-10(21(26)27)7-15(12)22(28)29/h1-8,17,24-25H,9,23H2,(H,26,27)(H,28,29).
What are the key properties of 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid?
4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 407.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20716859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).