tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane

C20H31N3Na4O6P2 — CID 127029867

IUPACtetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/CC(Cc1cn(CCC=C(C)C)nn1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H35N3O6P2.4Na/c1-16(2)8-6-10-18(5)11-12-20(30(24,25)26,31(27,28)29)14-19-15-23(22-21-19)13-7-9-17(3)4;;;;/h8-9,11,15H,6-7,10,12-14H2,1-5H3,(H2,24,25,26)(H2,27,28,29);;;;/q;4*+1/p-4/b18-11+;;;;
InChIKeySPTJYBFALOMEBK-HSEBTKBPSA-J
MW563.39 g/mol
LogP-10.20
Rot. Bonds12

About tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane

tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane (PubChem CID 127029867) has the molecular formula C20H31N3Na4O6P2 and a molecular weight of 563.39 g/mol. Its IUPAC name is tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Nametetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane
PubChem CID127029867
Molecular FormulaC20H31N3Na4O6P2
Molecular Weight563.39 g/mol
Exact Mass563.13
IUPAC Nametetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/CC(Cc1cn(CCC=C(C)C)nn1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H35N3O6P2.4Na/c1-16(2)8-6-10-18(5)11-12-20(30(24,25)26,31(27,28)29)14-19-15-23(22-21-19)13-7-9-17(3)4;;;;/h8-9,11,15H,6-7,10,12-14H2,1-5H3,(H2,24,25,26)(H2,27,28,29);;;;/q;4*+1/p-4/b18-11+;;;;
InChIKeySPTJYBFALOMEBK-HSEBTKBPSA-J
XLogP-10.20
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.39
LogP ≤ 5-10.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane (CID 127029867) is tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane is CC(C)=CCC/C(C)=C/CC(Cc1cn(CCC=C(C)C)nn1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
The InChIKey is SPTJYBFALOMEBK-HSEBTKBPSA-J. The full InChI is InChI=1S/C20H35N3O6P2.4Na/c1-16(2)8-6-10-18(5)11-12-20(30(24,25)26,31(27,28)29)14-19-15-23(22-21-19)13-7-9-17(3)4;;;;/h8-9,11,15H,6-7,10,12-14H2,1-5H3,(H2,24,25,26)(H2,27,28,29);;;;/q;4*+1/p-4/b18-11+;;;;.
What are the key properties of tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane has a molecular weight of 563.39 g/mol, XLogP of -10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[(4E)-5,9-dimethyl-1-[1-(4-methylpent-3-enyl)triazol-4-yl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 127029867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).