9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate

C34H33N4O14- — CID 102095945

IUPAC9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1
InChIInChI=1S/C34H34N4O14/c39-20-2-5-23-26(12-20)52-27-13-21(40)3-6-24(27)33(23)22-4-1-19(11-25(22)34(50)51)35-28(41)14-37(16-30(44)45)9-7-36(15-29(42)43)8-10-38(17-31(46)47)18-32(48)49/h1-6,11-13,39H,7-10,14-18H2,(H,35,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-1
InChIKeyWBKAYPGLJBIDCB-UHFFFAOYSA-M
MW721.65 g/mol
LogP0.52
Rot. Bonds19

About 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate

9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate (PubChem CID 102095945) has the molecular formula C34H33N4O14- and a molecular weight of 721.65 g/mol. Its IUPAC name is 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
PubChem CID102095945
Molecular FormulaC34H33N4O14-
Molecular Weight721.65 g/mol
Exact Mass721.20
IUPAC Name9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1
InChIInChI=1S/C34H34N4O14/c39-20-2-5-23-26(12-20)52-27-13-21(40)3-6-24(27)33(23)22-4-1-19(11-25(22)34(50)51)35-28(41)14-37(16-30(44)45)9-7-36(15-29(42)43)8-10-38(17-31(46)47)18-32(48)49/h1-6,11-13,39H,7-10,14-18H2,(H,35,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-1
InChIKeyWBKAYPGLJBIDCB-UHFFFAOYSA-M
XLogP0.52
TPSA278.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.65
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate (CID 102095945) is 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1.
What is the InChIKey of 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The InChIKey is WBKAYPGLJBIDCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H34N4O14/c39-20-2-5-23-26(12-20)52-27-13-21(40)3-6-24(27)33(23)22-4-1-19(11-25(22)34(50)51)35-28(41)14-37(16-30(44)45)9-7-36(15-29(42)43)8-10-38(17-31(46)47)18-32(48)49/h1-6,11-13,39H,7-10,14-18H2,(H,35,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-1.
What are the key properties of 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate?
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate has a molecular weight of 721.65 g/mol, XLogP of 0.52, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 102095945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).