sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate

C32H36NNaO4 — CID 66725568

IUPACsodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
SMILESCc1cc(OCCCO)cc(C)c1-c1cccc(CNc2ccc3c(c2)CC2(CC2)C3CC(=O)[O-])c1C.[Na+]
InChIInChI=1S/C32H37NO4.Na/c1-20-14-26(37-13-5-12-34)15-21(2)31(20)27-7-4-6-23(22(27)3)19-33-25-8-9-28-24(16-25)18-32(10-11-32)29(28)17-30(35)36;/h4,6-9,14-16,29,33-34H,5,10-13,17-19H2,1-3H3,(H,35,36);/q;+1/p-1
InChIKeyPJUZQTOZUQAUOQ-UHFFFAOYSA-M
MW521.63 g/mol
LogP2.22
Rot. Bonds10

About sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate

sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate (PubChem CID 66725568) has the molecular formula C32H36NNaO4 and a molecular weight of 521.63 g/mol. Its IUPAC name is sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
PubChem CID66725568
Molecular FormulaC32H36NNaO4
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Namesodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
SMILESCc1cc(OCCCO)cc(C)c1-c1cccc(CNc2ccc3c(c2)CC2(CC2)C3CC(=O)[O-])c1C.[Na+]
InChIInChI=1S/C32H37NO4.Na/c1-20-14-26(37-13-5-12-34)15-21(2)31(20)27-7-4-6-23(22(27)3)19-33-25-8-9-28-24(16-25)18-32(10-11-32)29(28)17-30(35)36;/h4,6-9,14-16,29,33-34H,5,10-13,17-19H2,1-3H3,(H,35,36);/q;+1/p-1
InChIKeyPJUZQTOZUQAUOQ-UHFFFAOYSA-M
XLogP2.22
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
The IUPAC name of sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate (CID 66725568) is sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate.
What is the SMILES notation for sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
The canonical SMILES for sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate is Cc1cc(OCCCO)cc(C)c1-c1cccc(CNc2ccc3c(c2)CC2(CC2)C3CC(=O)[O-])c1C.[Na+].
What is the InChIKey of sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
The InChIKey is PJUZQTOZUQAUOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37NO4.Na/c1-20-14-26(37-13-5-12-34)15-21(2)31(20)27-7-4-6-23(22(27)3)19-33-25-8-9-28-24(16-25)18-32(10-11-32)29(28)17-30(35)36;/h4,6-9,14-16,29,33-34H,5,10-13,17-19H2,1-3H3,(H,35,36);/q;+1/p-1.
What are the key properties of sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate has a molecular weight of 521.63 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate is sourced from PubChem (CID 66725568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).