2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid

C22H36N4O15S — CID 70283063

IUPAC2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=S(=O)(O)O.OCCNc1ccccc1
InChIInChI=1S/C14H23N3O10.C8H11NO.H2O4S/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;10-7-6-9-8-4-2-1-3-5-8;1-5(2,3)4/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-5,9-10H,6-7H2;(H2,1,2,3,4)
InChIKeyKZQYBVUOAGFTRI-UHFFFAOYSA-N
MW628.61 g/mol
LogP-2.25
Rot. Bonds19

About 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid

2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid (PubChem CID 70283063) has the molecular formula C22H36N4O15S and a molecular weight of 628.61 g/mol. Its IUPAC name is 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid.

Molecular Properties

Compound Name2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid
PubChem CID70283063
Molecular FormulaC22H36N4O15S
Molecular Weight628.61 g/mol
Exact Mass628.19
IUPAC Name2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=S(=O)(O)O.OCCNc1ccccc1
InChIInChI=1S/C14H23N3O10.C8H11NO.H2O4S/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;10-7-6-9-8-4-2-1-3-5-8;1-5(2,3)4/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-5,9-10H,6-7H2;(H2,1,2,3,4)
InChIKeyKZQYBVUOAGFTRI-UHFFFAOYSA-N
XLogP-2.25
TPSA303.08 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 5-2.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;2-anilinoethanol;sulfuric acid;hydroxide
CID 67587133
2-anilinoethanol;1,3-dihydroxypropan-2-one
CID 67927731
2-anilinoacetic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 130383963
2-anilinoethanol;dichlorocopper
CID 174762840
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid
CID 21418741
5-anilinopentanoic acid
CID 28972030
10-anilinodecan-1-ol
CID 10955954
bis(N-ethylaniline);sulfuric acid
CID 172710683
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
Ca-DTPA
CID 86735184
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126

Frequently Asked Questions

What is the IUPAC name of 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid?
The IUPAC name of 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid (CID 70283063) is 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid.
What is the SMILES notation for 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid?
The canonical SMILES for 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=S(=O)(O)O.OCCNc1ccccc1.
What is the InChIKey of 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid?
The InChIKey is KZQYBVUOAGFTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O10.C8H11NO.H2O4S/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;10-7-6-9-8-4-2-1-3-5-8;1-5(2,3)4/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-5,9-10H,6-7H2;(H2,1,2,3,4).
What are the key properties of 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid?
2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid has a molecular weight of 628.61 g/mol, XLogP of -2.25, 19 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinoethanol;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;sulfuric acid is sourced from PubChem (CID 70283063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).