sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron

C16H24FeN2NaO6+ — CID 170846192

IUPACsodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
SMILESCc1ccc(O)c(CN(CCN(CCO)CC(=O)O)CC(=O)O)c1.[Fe].[Na+]
InChIInChI=1S/C16H24N2O6.Fe.Na/c1-12-2-3-14(20)13(8-12)9-18(11-16(23)24)5-4-17(6-7-19)10-15(21)22;;/h2-3,8,19-20H,4-7,9-11H2,1H3,(H,21,22)(H,23,24);;/q;;+1
InChIKeyLSRILNAAPCLUPN-UHFFFAOYSA-N
MW419.21 g/mol
LogP-3.03
Rot. Bonds11

About sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron

sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron (PubChem CID 170846192) has the molecular formula C16H24FeN2NaO6+ and a molecular weight of 419.21 g/mol. Its IUPAC name is sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron.

Molecular Properties

Compound Namesodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
PubChem CID170846192
Molecular FormulaC16H24FeN2NaO6+
Molecular Weight419.21 g/mol
Exact Mass419.09
IUPAC Namesodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
SMILESCc1ccc(O)c(CN(CCN(CCO)CC(=O)O)CC(=O)O)c1.[Fe].[Na+]
InChIInChI=1S/C16H24N2O6.Fe.Na/c1-12-2-3-14(20)13(8-12)9-18(11-16(23)24)5-4-17(6-7-19)10-15(21)22;;/h2-3,8,19-20H,4-7,9-11H2,1H3,(H,21,22)(H,23,24);;/q;;+1
InChIKeyLSRILNAAPCLUPN-UHFFFAOYSA-N
XLogP-3.03
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.21
LogP ≤ 5-3.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131
2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678
azanium;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 163360235
hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173154313
1-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 62052414
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid
CID 51352214

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron?
The IUPAC name of sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron (CID 170846192) is sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron.
What is the SMILES notation for sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron?
The canonical SMILES for sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron is Cc1ccc(O)c(CN(CCN(CCO)CC(=O)O)CC(=O)O)c1.[Fe].[Na+].
What is the InChIKey of sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron?
The InChIKey is LSRILNAAPCLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6.Fe.Na/c1-12-2-3-14(20)13(8-12)9-18(11-16(23)24)5-4-17(6-7-19)10-15(21)22;;/h2-3,8,19-20H,4-7,9-11H2,1H3,(H,21,22)(H,23,24);;/q;;+1.
What are the key properties of sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron?
sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron has a molecular weight of 419.21 g/mol, XLogP of -3.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron is sourced from PubChem (CID 170846192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).