tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol

C15H23N3Na4O7P2 — CID 162644871

IUPACtetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol
SMILESCC(C)=CCCC(C)=CCCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O7P2.4Na/c1-12(2)6-4-7-13(3)8-5-9-14-10-18(17-16-14)11-15(19,26(20,21)22)27(23,24)25;;;;/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H2,20,21,22)(H2,23,24,25);;;;/q;4*+1/p-4
InChIKeyNORWCZMTXKXQSP-UHFFFAOYSA-J
MW511.27 g/mol
LogP-12.61
Rot. Bonds10

About tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol

tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol (PubChem CID 162644871) has the molecular formula C15H23N3Na4O7P2 and a molecular weight of 511.27 g/mol. Its IUPAC name is tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol.

Molecular Properties

Compound Nametetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol
PubChem CID162644871
Molecular FormulaC15H23N3Na4O7P2
Molecular Weight511.27 g/mol
Exact Mass511.06
IUPAC Nametetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol
SMILESCC(C)=CCCC(C)=CCCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O7P2.4Na/c1-12(2)6-4-7-13(3)8-5-9-14-10-18(17-16-14)11-15(19,26(20,21)22)27(23,24)25;;;;/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H2,20,21,22)(H2,23,24,25);;;;/q;4*+1/p-4
InChIKeyNORWCZMTXKXQSP-UHFFFAOYSA-J
XLogP-12.61
TPSA177.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.27
LogP ≤ 5-12.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol?
The IUPAC name of tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol (CID 162644871) is tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol.
What is the SMILES notation for tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol?
The canonical SMILES for tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol is CC(C)=CCCC(C)=CCCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol?
The InChIKey is NORWCZMTXKXQSP-UHFFFAOYSA-J. The full InChI is InChI=1S/C15H27N3O7P2.4Na/c1-12(2)6-4-7-13(3)8-5-9-14-10-18(17-16-14)11-15(19,26(20,21)22)27(23,24)25;;;;/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H2,20,21,22)(H2,23,24,25);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol?
tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol has a molecular weight of 511.27 g/mol, XLogP of -12.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[4-(4,8-dimethylnona-3,7-dienyl)triazol-1-yl]-1,1-diphosphonatoethanol is sourced from PubChem (CID 162644871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).