tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide

C22H26N2Na4O8P2 — CID 22908831

IUPACtetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide
SMILESO=CN(CCCCCCCCN(C=O)c1ccc(P(=O)([O-])[O-])cc1)c1ccc(P(=O)([O-])[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H30N2O8P2.4Na/c25-17-23(19-7-11-21(12-8-19)33(27,28)29)15-5-3-1-2-4-6-16-24(18-26)20-9-13-22(14-10-20)34(30,31)32;;;;/h7-14,17-18H,1-6,15-16H2,(H2,27,28,29)(H2,30,31,32);;;;/q;4*+1/p-4
InChIKeyMHOSGDJPFOBDGM-UHFFFAOYSA-J
MW600.36 g/mol
LogP-12.25
Rot. Bonds15

About tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide

tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide (PubChem CID 22908831) has the molecular formula C22H26N2Na4O8P2 and a molecular weight of 600.36 g/mol. Its IUPAC name is tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide.

Molecular Properties

Compound Nametetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide
PubChem CID22908831
Molecular FormulaC22H26N2Na4O8P2
Molecular Weight600.36 g/mol
Exact Mass600.08
IUPAC Nametetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide
SMILESO=CN(CCCCCCCCN(C=O)c1ccc(P(=O)([O-])[O-])cc1)c1ccc(P(=O)([O-])[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H30N2O8P2.4Na/c25-17-23(19-7-11-21(12-8-19)33(27,28)29)15-5-3-1-2-4-6-16-24(18-26)20-9-13-22(14-10-20)34(30,31)32;;;;/h7-14,17-18H,1-6,15-16H2,(H2,27,28,29)(H2,30,31,32);;;;/q;4*+1/p-4
InChIKeyMHOSGDJPFOBDGM-UHFFFAOYSA-J
XLogP-12.25
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.36
LogP ≤ 5-12.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide?
The IUPAC name of tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide (CID 22908831) is tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide.
What is the SMILES notation for tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide?
The canonical SMILES for tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide is O=CN(CCCCCCCCN(C=O)c1ccc(P(=O)([O-])[O-])cc1)c1ccc(P(=O)([O-])[O-])cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide?
The InChIKey is MHOSGDJPFOBDGM-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H30N2O8P2.4Na/c25-17-23(19-7-11-21(12-8-19)33(27,28)29)15-5-3-1-2-4-6-16-24(18-26)20-9-13-22(14-10-20)34(30,31)32;;;;/h7-14,17-18H,1-6,15-16H2,(H2,27,28,29)(H2,30,31,32);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide?
tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide has a molecular weight of 600.36 g/mol, XLogP of -12.25, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide is sourced from PubChem (CID 22908831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).