disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate

C17H24NNa2O5P — CID 18339736

IUPACdisodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@@H]1c2ccccc2C[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H26NO5P.2Na/c1-2-3-4-5-6-11-16(19)18-17-14-10-8-7-9-13(14)12-15(17)23-24(20,21)22;;/h7-10,15,17H,2-6,11-12H2,1H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t15-,17+;;/m0../s1
InChIKeyYZBPGCJBPYCIIG-WUGUAYAESA-L
MW399.34 g/mol
LogP-4.02
Rot. Bonds9

About disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate

disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate (PubChem CID 18339736) has the molecular formula C17H24NNa2O5P and a molecular weight of 399.34 g/mol. Its IUPAC name is disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate
PubChem CID18339736
Molecular FormulaC17H24NNa2O5P
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Namedisodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@@H]1c2ccccc2C[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H26NO5P.2Na/c1-2-3-4-5-6-11-16(19)18-17-14-10-8-7-9-13(14)12-15(17)23-24(20,21)22;;/h7-10,15,17H,2-6,11-12H2,1H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t15-,17+;;/m0../s1
InChIKeyYZBPGCJBPYCIIG-WUGUAYAESA-L
XLogP-4.02
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 5-4.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate?
The IUPAC name of disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate (CID 18339736) is disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate.
What is the SMILES notation for disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate?
The canonical SMILES for disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate is CCCCCCCC(=O)N[C@@H]1c2ccccc2C[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate?
The InChIKey is YZBPGCJBPYCIIG-WUGUAYAESA-L. The full InChI is InChI=1S/C17H26NO5P.2Na/c1-2-3-4-5-6-11-16(19)18-17-14-10-8-7-9-13(14)12-15(17)23-24(20,21)22;;/h7-10,15,17H,2-6,11-12H2,1H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t15-,17+;;/m0../s1.
What are the key properties of disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate?
disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate has a molecular weight of 399.34 g/mol, XLogP of -4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate is sourced from PubChem (CID 18339736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).