(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium

C33H47N4O6+ — CID 176970656

About (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium

(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium (PubChem CID 176970656) has the molecular formula C33H47N4O6+ and a molecular weight of 595.76 g/mol. Its IUPAC name is (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium.

Molecular Properties

• Compound Name: (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium
• PubChem CID: 176970656
• Molecular Formula: C33H47N4O6+
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.35
• IUPAC Name: (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium
• SMILES: CCCCCCCC(OC(C)C)C(C)COc1cc(-c2c(C)cccc2C)nc(N[N+](O)(O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C33H46N4O6/c1-7-8-9-10-11-18-29(43-22(2)3)25(6)21-42-30-20-28(31-23(4)14-12-15-24(31)5)34-33(35-30)36-37(40,41)27-17-13-16-26(19-27)32(38)39/h12-17,19-20,22,25,29,40-41H,7-11,18,21H2,1-6H3,(H-,34,35,36,38,39)/p+1
• InChIKey: WOMXJUPFQUWPLQ-UHFFFAOYSA-O
• XLogP: 7.74
• TPSA: 134.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium?

The IUPAC name of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium (CID 176970656) is (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium.

What is the SMILES notation for (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium?

The canonical SMILES for (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium is CCCCCCCC(OC(C)C)C(C)COc1cc(-c2c(C)cccc2C)nc(N[N+](O)(O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium?

The InChIKey is WOMXJUPFQUWPLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H46N4O6/c1-7-8-9-10-11-18-29(43-22(2)3)25(6)21-42-30-20-28(31-23(4)14-12-15-24(31)5)34-33(35-30)36-37(40,41)27-17-13-16-26(19-27)32(38)39/h12-17,19-20,22,25,29,40-41H,7-11,18,21H2,1-6H3,(H-,34,35,36,38,39)/p+1.

What are the key properties of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium?

(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium has a molecular weight of 595.76 g/mol, XLogP of 7.74, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium is sourced from PubChem (CID 176970656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).