disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide

C32H41N5Na2O8-2 — CID 164765888

About disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide

disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide (PubChem CID 164765888) has the molecular formula C32H41N5Na2O8-2 and a molecular weight of 669.69 g/mol. Its IUPAC name is disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide.

Molecular Properties

• Compound Name: disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide
• PubChem CID: 164765888
• Molecular Formula: C32H41N5Na2O8-2
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.28
• IUPAC Name: disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide
• SMILES: Nc1ccc(C(c2cccc([C-]=O)n2)N2CCOCCOCCN(Cc3cccc([C-]=O)n3)CCOCCOCC2)cc1.[Na+].[Na+].[OH-].[OH-]
• InChI: InChI=1S/C32H39N5O6.2Na.2H2O/c33-27-9-7-26(8-10-27)32(31-6-2-5-30(25-39)35-31)37-13-17-42-21-19-40-15-11-36(12-16-41-20-22-43-18-14-37)23-28-3-1-4-29(24-38)34-28;;;;/h1-10,32H,11-23,33H2;;;2*1H2/q-2;2*+1;;/p-2
• InChIKey: WUYAVBRVCIKTRF-UHFFFAOYSA-L
• XLogP: -4.40
• TPSA: 189.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide?

The IUPAC name of disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide (CID 164765888) is disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide.

What is the SMILES notation for disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide?

The canonical SMILES for disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide is Nc1ccc(C(c2cccc([C-]=O)n2)N2CCOCCOCCN(Cc3cccc([C-]=O)n3)CCOCCOCC2)cc1.[Na+].[Na+].[OH-].[OH-].

What is the InChIKey of disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide?

The InChIKey is WUYAVBRVCIKTRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H39N5O6.2Na.2H2O/c33-27-9-7-26(8-10-27)32(31-6-2-5-30(25-39)35-31)37-13-17-42-21-19-40-15-11-36(12-16-41-20-22-43-18-14-37)23-28-3-1-4-29(24-38)34-28;;;;/h1-10,32H,11-23,33H2;;;2*1H2/q-2;2*+1;;/p-2.

What are the key properties of disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide?

disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide has a molecular weight of 669.69 g/mol, XLogP of -4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;dihydroxide is sourced from PubChem (CID 164765888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).