actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid

C28H42Ac2N4O10 — CID 21336578

IUPACactinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid
SMILESCOCCOCc1cnc(C)c(O)c1CN(CCN(CC(=O)O)Cc1c(COCCOC)cnc(C)c1O)CC(=O)O.[Ac].[Ac]
InChIInChI=1S/C28H42N4O10.2Ac/c1-19-27(37)23(21(11-29-19)17-41-9-7-39-3)13-31(15-25(33)34)5-6-32(16-26(35)36)14-24-22(18-42-10-8-40-4)12-30-20(2)28(24)38;;/h11-12,37-38H,5-10,13-18H2,1-4H3,(H,33,34)(H,35,36);;
InChIKeyKDSVDFZEJQJTSI-UHFFFAOYSA-N
MW1048.66 g/mol
LogP1.30
Rot. Bonds21

About actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid

actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid (PubChem CID 21336578) has the molecular formula C28H42Ac2N4O10 and a molecular weight of 1048.66 g/mol. Its IUPAC name is actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid.

Molecular Properties

Compound Nameactinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid
PubChem CID21336578
Molecular FormulaC28H42Ac2N4O10
Molecular Weight1048.66 g/mol
Exact Mass1048.35
IUPAC Nameactinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid
SMILESCOCCOCc1cnc(C)c(O)c1CN(CCN(CC(=O)O)Cc1c(COCCOC)cnc(C)c1O)CC(=O)O.[Ac].[Ac]
InChIInChI=1S/C28H42N4O10.2Ac/c1-19-27(37)23(21(11-29-19)17-41-9-7-39-3)13-31(15-25(33)34)5-6-32(16-26(35)36)14-24-22(18-42-10-8-40-4)12-30-20(2)28(24)38;;/h11-12,37-38H,5-10,13-18H2,1-4H3,(H,33,34)(H,35,36);;
InChIKeyKDSVDFZEJQJTSI-UHFFFAOYSA-N
XLogP1.30
TPSA184.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.66
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid?
The IUPAC name of actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid (CID 21336578) is actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid.
What is the SMILES notation for actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid?
The canonical SMILES for actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid is COCCOCc1cnc(C)c(O)c1CN(CCN(CC(=O)O)Cc1c(COCCOC)cnc(C)c1O)CC(=O)O.[Ac].[Ac].
What is the InChIKey of actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid?
The InChIKey is KDSVDFZEJQJTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O10.2Ac/c1-19-27(37)23(21(11-29-19)17-41-9-7-39-3)13-31(15-25(33)34)5-6-32(16-26(35)36)14-24-22(18-42-10-8-40-4)12-30-20(2)28(24)38;;/h11-12,37-38H,5-10,13-18H2,1-4H3,(H,33,34)(H,35,36);;.
What are the key properties of actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid?
actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid has a molecular weight of 1048.66 g/mol, XLogP of 1.30, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;2-[2-[carboxymethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-5-(2-methoxyethoxymethyl)-2-methyl-4-pyridinyl]methyl]amino]acetic acid is sourced from PubChem (CID 21336578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).