5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

C34H28Cl2N4O5 — CID 12994747

IUPAC5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1C1c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/C34H28Cl2N4O5/c35-27-14-25-31(16-29(27)41)45-32-17-30(42)28(36)15-26(32)33(25)23-8-7-20(13-24(23)34(43)44)39-11-12-40(18-21-5-1-3-9-37-21)19-22-6-2-4-10-38-22/h1-10,13-17,33,39,41-42H,11-12,18-19H2,(H,43,44)
InChIKeyMSYMNNLUJXZNDM-UHFFFAOYSA-N
MW643.53 g/mol
LogP7.29
Rot. Bonds10

About 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (PubChem CID 12994747) has the molecular formula C34H28Cl2N4O5 and a molecular weight of 643.53 g/mol. Its IUPAC name is 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
PubChem CID12994747
Molecular FormulaC34H28Cl2N4O5
Molecular Weight643.53 g/mol
Exact Mass642.14
IUPAC Name5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1C1c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/C34H28Cl2N4O5/c35-27-14-25-31(16-29(27)41)45-32-17-30(42)28(36)15-26(32)33(25)23-8-7-20(13-24(23)34(43)44)39-11-12-40(18-21-5-1-3-9-37-21)19-22-6-2-4-10-38-22/h1-10,13-17,33,39,41-42H,11-12,18-19H2,(H,43,44)
InChIKeyMSYMNNLUJXZNDM-UHFFFAOYSA-N
XLogP7.29
TPSA128.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.53
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (CID 12994747) is 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is O=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1C1c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21.
What is the InChIKey of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The InChIKey is MSYMNNLUJXZNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N4O5/c35-27-14-25-31(16-29(27)41)45-32-17-30(42)28(36)15-26(32)33(25)23-8-7-20(13-24(23)34(43)44)39-11-12-40(18-21-5-1-3-9-37-21)19-22-6-2-4-10-38-22/h1-10,13-17,33,39,41-42H,11-12,18-19H2,(H,43,44).
What are the key properties of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid has a molecular weight of 643.53 g/mol, XLogP of 7.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 12994747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).