sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane

C30H44NNaO3 — CID 158611659

IUPACsodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane
SMILESCCCC1CCCCC1.COc1cc(C)c(C)cc1C.Cc1cc2ccccc2n1CC(=O)[O-].[H][H].[Na+]
InChIInChI=1S/C11H11NO2.C10H14O.C9H18.Na.H2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14;1-7-5-9(3)10(11-4)6-8(7)2;1-2-6-9-7-4-3-5-8-9;;/h2-6H,7H2,1H3,(H,13,14);5-6H,1-4H3;9H,2-8H2,1H3;;1H/q;;;+1;/p-1
InChIKeyHWXHGRRDCDWHKI-UHFFFAOYSA-M
MW489.68 g/mol
LogP3.94
Rot. Bonds5

About sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane

sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane (PubChem CID 158611659) has the molecular formula C30H44NNaO3 and a molecular weight of 489.68 g/mol. Its IUPAC name is sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane.

Molecular Properties

Compound Namesodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane
PubChem CID158611659
Molecular FormulaC30H44NNaO3
Molecular Weight489.68 g/mol
Exact Mass489.32
IUPAC Namesodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane
SMILESCCCC1CCCCC1.COc1cc(C)c(C)cc1C.Cc1cc2ccccc2n1CC(=O)[O-].[H][H].[Na+]
InChIInChI=1S/C11H11NO2.C10H14O.C9H18.Na.H2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14;1-7-5-9(3)10(11-4)6-8(7)2;1-2-6-9-7-4-3-5-8-9;;/h2-6H,7H2,1H3,(H,13,14);5-6H,1-4H3;9H,2-8H2,1H3;;1H/q;;;+1;/p-1
InChIKeyHWXHGRRDCDWHKI-UHFFFAOYSA-M
XLogP3.94
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane?
The IUPAC name of sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane (CID 158611659) is sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane.
What is the SMILES notation for sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane?
The canonical SMILES for sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane is CCCC1CCCCC1.COc1cc(C)c(C)cc1C.Cc1cc2ccccc2n1CC(=O)[O-].[H][H].[Na+].
What is the InChIKey of sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane?
The InChIKey is HWXHGRRDCDWHKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO2.C10H14O.C9H18.Na.H2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14;1-7-5-9(3)10(11-4)6-8(7)2;1-2-6-9-7-4-3-5-8-9;;/h2-6H,7H2,1H3,(H,13,14);5-6H,1-4H3;9H,2-8H2,1H3;;1H/q;;;+1;/p-1.
What are the key properties of sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane?
sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane has a molecular weight of 489.68 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane is sourced from PubChem (CID 158611659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).