2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid

C65H88N6O9 — CID 56640726

IUPAC2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid
SMILESCCCCCCCCCCCCN(CC(=O)O)Cc1c2oc3c(CN(CCCCCCCCCCCC)CC(=O)O)c(O)ccc3c(-c3cc(NCCN(CCc4ccccn4)Cc4ccccn4)ccc3C(=O)O)c-2ccc1=O
InChIInChI=1S/C65H88N6O9/c1-3-5-7-9-11-13-15-17-19-25-39-70(47-60(74)75)45-56-58(72)33-31-53-62(54-32-34-59(73)57(64(54)80-63(53)56)46-71(48-61(76)77)40-26-20-18-16-14-12-10-8-6-4-2)55-43-50(29-30-52(55)65(78)79)68-38-42-69(44-51-28-22-24-37-67-51)41-35-49-27-21-23-36-66-49/h21-24,27-34,36-37,43,68,72H,3-20,25-26,35,38-42,44-48H2,1-2H3,(H,74,75)(H,76,77)(H,78,79)
InChIKeyAULCUBNIHAQRHS-UHFFFAOYSA-N
MW1097.45 g/mol
LogP13.53
Rot. Bonds41

About 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid

2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid (PubChem CID 56640726) has the molecular formula C65H88N6O9 and a molecular weight of 1097.45 g/mol. Its IUPAC name is 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid
PubChem CID56640726
Molecular FormulaC65H88N6O9
Molecular Weight1097.45 g/mol
Exact Mass1096.66
IUPAC Name2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid
SMILESCCCCCCCCCCCCN(CC(=O)O)Cc1c2oc3c(CN(CCCCCCCCCCCC)CC(=O)O)c(O)ccc3c(-c3cc(NCCN(CCc4ccccn4)Cc4ccccn4)ccc3C(=O)O)c-2ccc1=O
InChIInChI=1S/C65H88N6O9/c1-3-5-7-9-11-13-15-17-19-25-39-70(47-60(74)75)45-56-58(72)33-31-53-62(54-32-34-59(73)57(64(54)80-63(53)56)46-71(48-61(76)77)40-26-20-18-16-14-12-10-8-6-4-2)55-43-50(29-30-52(55)65(78)79)68-38-42-69(44-51-28-22-24-37-67-51)41-35-49-27-21-23-36-66-49/h21-24,27-34,36-37,43,68,72H,3-20,25-26,35,38-42,44-48H2,1-2H3,(H,74,75)(H,76,77)(H,78,79)
InChIKeyAULCUBNIHAQRHS-UHFFFAOYSA-N
XLogP13.53
TPSA209.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.45
LogP ≤ 513.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 170269222
2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
CID 102150206
ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid
CID 143822536
5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206720
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101370249
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 58391949
2-amino-5-(2-pyridin-2-ylethylamino)benzoic acid
CID 60989382
2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 90846172
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid?
The IUPAC name of 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid (CID 56640726) is 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid.
What is the SMILES notation for 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid?
The canonical SMILES for 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid is CCCCCCCCCCCCN(CC(=O)O)Cc1c2oc3c(CN(CCCCCCCCCCCC)CC(=O)O)c(O)ccc3c(-c3cc(NCCN(CCc4ccccn4)Cc4ccccn4)ccc3C(=O)O)c-2ccc1=O.
What is the InChIKey of 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid?
The InChIKey is AULCUBNIHAQRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H88N6O9/c1-3-5-7-9-11-13-15-17-19-25-39-70(47-60(74)75)45-56-58(72)33-31-53-62(54-32-34-59(73)57(64(54)80-63(53)56)46-71(48-61(76)77)40-26-20-18-16-14-12-10-8-6-4-2)55-43-50(29-30-52(55)65(78)79)68-38-42-69(44-51-28-22-24-37-67-51)41-35-49-27-21-23-36-66-49/h21-24,27-34,36-37,43,68,72H,3-20,25-26,35,38-42,44-48H2,1-2H3,(H,74,75)(H,76,77)(H,78,79).
What are the key properties of 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid?
2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid has a molecular weight of 1097.45 g/mol, XLogP of 13.53, 41 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid is sourced from PubChem (CID 56640726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).