disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)

C34H40N2Na2O8 — CID 175188424

IUPACdisodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)
SMILESCCCCCc1[nH]c2cc(C(=O)[O-])c(C)cc2c1CC(=O)O.CCCCCc1[nH]c2cc(C(=O)[O-])c(C)cc2c1CC(=O)O.[Na+].[Na+]
InChIInChI=1S/2C17H21NO4.2Na/c2*1-3-4-5-6-14-13(9-16(19)20)12-7-10(2)11(17(21)22)8-15(12)18-14;;/h2*7-8,18H,3-6,9H2,1-2H3,(H,19,20)(H,21,22);;/q;;2*+1/p-2
InChIKeyJZTLSWCFRIQCSN-UHFFFAOYSA-L
MW650.68 g/mol
LogP-1.59
Rot. Bonds14

About disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)

disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate) (PubChem CID 175188424) has the molecular formula C34H40N2Na2O8 and a molecular weight of 650.68 g/mol. Its IUPAC name is disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate).

Molecular Properties

Compound Namedisodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)
PubChem CID175188424
Molecular FormulaC34H40N2Na2O8
Molecular Weight650.68 g/mol
Exact Mass650.26
IUPAC Namedisodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)
SMILESCCCCCc1[nH]c2cc(C(=O)[O-])c(C)cc2c1CC(=O)O.CCCCCc1[nH]c2cc(C(=O)[O-])c(C)cc2c1CC(=O)O.[Na+].[Na+]
InChIInChI=1S/2C17H21NO4.2Na/c2*1-3-4-5-6-14-13(9-16(19)20)12-7-10(2)11(17(21)22)8-15(12)18-14;;/h2*7-8,18H,3-6,9H2,1-2H3,(H,19,20)(H,21,22);;/q;;2*+1/p-2
InChIKeyJZTLSWCFRIQCSN-UHFFFAOYSA-L
XLogP-1.59
TPSA186.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.68
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium;formic acid;2-(5-methyl-2-pentyl-1,6-dihydroindol-6-id-3-yl)acetamide
CID 175176023
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disodium;2-hexadecylterephthalate
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2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
disodium;3-octylphthalate
CID 101286982
disodium;3-hexadecylphthalate
CID 70534514
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate
CID 141453180
3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
CID 87990731
sodium 2-pentylbenzoate
CID 23698943

Frequently Asked Questions

What is the IUPAC name of disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)?
The IUPAC name of disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate) (CID 175188424) is disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate).
What is the SMILES notation for disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)?
The canonical SMILES for disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate) is CCCCCc1[nH]c2cc(C(=O)[O-])c(C)cc2c1CC(=O)O.CCCCCc1[nH]c2cc(C(=O)[O-])c(C)cc2c1CC(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)?
The InChIKey is JZTLSWCFRIQCSN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H21NO4.2Na/c2*1-3-4-5-6-14-13(9-16(19)20)12-7-10(2)11(17(21)22)8-15(12)18-14;;/h2*7-8,18H,3-6,9H2,1-2H3,(H,19,20)(H,21,22);;/q;;2*+1/p-2.
What are the key properties of disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate)?
disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate) has a molecular weight of 650.68 g/mol, XLogP of -1.59, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(3-(carboxymethyl)-5-methyl-2-pentyl-1H-indole-6-carboxylate) is sourced from PubChem (CID 175188424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).