disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

C30H29N7Na2O10S2 — CID 176887522

About disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (PubChem CID 176887522) has the molecular formula C30H29N7Na2O10S2 and a molecular weight of 757.71 g/mol. Its IUPAC name is disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
• PubChem CID: 176887522
• Molecular Formula: C30H29N7Na2O10S2
• Molecular Weight: 757.71 g/mol
• Exact Mass: 757.12
• IUPAC Name: disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
• SMILES: Cc1cc(-c2ccc(NC(=O)COCCOCCN=[N+]=[N-])c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+]
• InChI: InChI=1S/C30H31N7O10S2.2Na/c1-17-13-19(3-6-22(17)34-27(38)16-47-12-11-46-10-9-33-37-32)20-4-7-23(18(2)14-20)35-36-24-8-5-21-25(48(40,41)42)15-26(49(43,44)45)29(31)28(21)30(24)39;;/h3-8,13-15,39H,9-12,16,31H2,1-2H3,(H,34,38)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b36-35+
• InChIKey: AIYBVQDNIUQXIT-APVPWGIASA-L
• XLogP: -1.07
• TPSA: 281.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.71
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The IUPAC name of disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (CID 176887522) is disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.

What is the SMILES notation for disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The canonical SMILES for disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is Cc1cc(-c2ccc(NC(=O)COCCOCCN=[N+]=[N-])c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].

What is the InChIKey of disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The InChIKey is AIYBVQDNIUQXIT-APVPWGIASA-L. The full InChI is InChI=1S/C30H31N7O10S2.2Na/c1-17-13-19(3-6-22(17)34-27(38)16-47-12-11-46-10-9-33-37-32)20-4-7-23(18(2)14-20)35-36-24-8-5-21-25(48(40,41)42)15-26(49(43,44)45)29(31)28(21)30(24)39;;/h3-8,13-15,39H,9-12,16,31H2,1-2H3,(H,34,38)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b36-35+;;.

What are the key properties of disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate has a molecular weight of 757.71 g/mol, XLogP of -1.07, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 176887522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).