sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate

C32H42N3NaO9S — CID 172653060

About sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate

sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate (PubChem CID 172653060) has the molecular formula C32H42N3NaO9S and a molecular weight of 667.76 g/mol. Its IUPAC name is sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate.

Molecular Properties

• Compound Name: sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate
• PubChem CID: 172653060
• Molecular Formula: C32H42N3NaO9S
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.25
• IUPAC Name: sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate
• SMILES: CCN(CC)c1ccc2c(c1)O/C(=C\C=C1\C(=O)N(CCCCCC(=O)[O-])C(=O)N(CCCS(=O)(=O)O)C1=O)C=C2C(C)(C)C.[Na+]
• InChI: InChI=1S/C32H43N3O9S.Na/c1-6-33(7-2)22-13-15-24-26(32(3,4)5)21-23(44-27(24)20-22)14-16-25-29(38)34(17-10-8-9-12-28(36)37)31(40)35(30(25)39)18-11-19-45(41,42)43;/h13-16,20-21H,6-12,17-19H2,1-5H3,(H,36,37)(H,41,42,43);/q;+1/p-1/b23-14-,25-16-
• InChIKey: HMAWMSKJKAVASI-DNOMNNKZSA-M
• XLogP: 0.55
• TPSA: 164.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate?

The IUPAC name of sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate (CID 172653060) is sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate.

What is the SMILES notation for sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate?

The canonical SMILES for sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate is CCN(CC)c1ccc2c(c1)O/C(=C\C=C1\C(=O)N(CCCCCC(=O)[O-])C(=O)N(CCCS(=O)(=O)O)C1=O)C=C2C(C)(C)C.[Na+].

What is the InChIKey of sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate?

The InChIKey is HMAWMSKJKAVASI-DNOMNNKZSA-M. The full InChI is InChI=1S/C32H43N3O9S.Na/c1-6-33(7-2)22-13-15-24-26(32(3,4)5)21-23(44-27(24)20-22)14-16-25-29(38)34(17-10-8-9-12-28(36)37)31(40)35(30(25)39)18-11-19-45(41,42)43;/h13-16,20-21H,6-12,17-19H2,1-5H3,(H,36,37)(H,41,42,43);/q;+1/p-1/b23-14-,25-16-;.

What are the key properties of sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate?

sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate has a molecular weight of 667.76 g/mol, XLogP of 0.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-[(5Z)-5-[(2Z)-2-[4-tert-butyl-7-(diethylamino)chromen-2-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoate is sourced from PubChem (CID 172653060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).