sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide

C21H36N2NaO4- — CID 171744606

IUPACsodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide
SMILESCCCCCCCCCC(=O)OC[C@H](Cc1cncn1C)[C@@H]([C-]=O)CC.[Na+].[OH-]
InChIInChI=1S/C21H35N2O3.Na.H2O/c1-4-6-7-8-9-10-11-12-21(25)26-16-19(18(5-2)15-24)13-20-14-22-17-23(20)3;;/h14,17-19H,4-13,16H2,1-3H3;;1H2/q-1;+1;/p-1/t18-,19+;;/m1../s1
InChIKeyPBXMGVZGAVZROW-QNCHGCKQSA-M
MW403.52 g/mol
LogP1.23
Rot. Bonds15

About sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide

sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide (PubChem CID 171744606) has the molecular formula C21H36N2NaO4- and a molecular weight of 403.52 g/mol. Its IUPAC name is sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide.

Molecular Properties

Compound Namesodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide
PubChem CID171744606
Molecular FormulaC21H36N2NaO4-
Molecular Weight403.52 g/mol
Exact Mass403.26
IUPAC Namesodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide
SMILESCCCCCCCCCC(=O)OC[C@H](Cc1cncn1C)[C@@H]([C-]=O)CC.[Na+].[OH-]
InChIInChI=1S/C21H35N2O3.Na.H2O/c1-4-6-7-8-9-10-11-12-21(25)26-16-19(18(5-2)15-24)13-20-14-22-17-23(20)3;;/h14,17-19H,4-13,16H2,1-3H3;;1H2/q-1;+1;/p-1/t18-,19+;;/m1../s1
InChIKeyPBXMGVZGAVZROW-QNCHGCKQSA-M
XLogP1.23
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166075380
[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170650383
[(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate
CID 166075390
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
2-hydroxybutyl dodecanoate
CID 22965532
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
2,2-diaminoethyl octadecanoate
CID 57048039
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109

Frequently Asked Questions

What is the IUPAC name of sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide?
The IUPAC name of sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide (CID 171744606) is sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide.
What is the SMILES notation for sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide?
The canonical SMILES for sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide is CCCCCCCCCC(=O)OC[C@H](Cc1cncn1C)[C@@H]([C-]=O)CC.[Na+].[OH-].
What is the InChIKey of sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide?
The InChIKey is PBXMGVZGAVZROW-QNCHGCKQSA-M. The full InChI is InChI=1S/C21H35N2O3.Na.H2O/c1-4-6-7-8-9-10-11-12-21(25)26-16-19(18(5-2)15-24)13-20-14-22-17-23(20)3;;/h14,17-19H,4-13,16H2,1-3H3;;1H2/q-1;+1;/p-1/t18-,19+;;/m1../s1.
What are the key properties of sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide?
sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide has a molecular weight of 403.52 g/mol, XLogP of 1.23, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide is sourced from PubChem (CID 171744606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).