sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium

C33H51N3NaO2+ — CID 58059964

IUPACsodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1cc[c-]cc1.[Na+]
InChIInChI=1S/C33H51N3O2.Na/c1-36(2,3)30-29-34-32(37)27-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-28-33(38)35-31-25-21-20-22-26-31;/h21-22,25-26H,8-19,23-24,27-30H2,1-3H3,(H,34,37)(H,35,38);/q;+1
InChIKeyMHTMLBIJGBSRFM-UHFFFAOYSA-N
MW544.78 g/mol
LogP3.50
Rot. Bonds20

About sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium

sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium (PubChem CID 58059964) has the molecular formula C33H51N3NaO2+ and a molecular weight of 544.78 g/mol. Its IUPAC name is sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Namesodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium
PubChem CID58059964
Molecular FormulaC33H51N3NaO2+
Molecular Weight544.78 g/mol
Exact Mass544.39
IUPAC Namesodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1cc[c-]cc1.[Na+]
InChIInChI=1S/C33H51N3O2.Na/c1-36(2,3)30-29-34-32(37)27-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-28-33(38)35-31-25-21-20-22-26-31;/h21-22,25-26H,8-19,23-24,27-30H2,1-3H3,(H,34,37)(H,35,38);/q;+1
InChIKeyMHTMLBIJGBSRFM-UHFFFAOYSA-N
XLogP3.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.78
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium with MolForge

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Related Compounds

N-(4-aminophenyl)pentacosa-10,12-diynamide
CID 132583016
2-(deca-4,6-diynoylamino)ethyl-trimethylazanium
CID 118885282
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
N-(3-hydroxypropyl)hexacosa-10,12-diynamide
CID 71323360
2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid
CID 101487486
N-[2-(dodec-10-ynoylamino)ethyl]dodec-10-ynamide
CID 10993436
N,N'-didecyldodeca-5,7-diynediamide
CID 88921625
N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397
(3-anilino-3-oxopropyl)-trimethylazanium
CID 173269381
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium?
The IUPAC name of sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium (CID 58059964) is sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium?
The canonical SMILES for sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1cc[c-]cc1.[Na+].
What is the InChIKey of sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium?
The InChIKey is MHTMLBIJGBSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O2.Na/c1-36(2,3)30-29-34-32(37)27-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-28-33(38)35-31-25-21-20-22-26-31;/h21-22,25-26H,8-19,23-24,27-30H2,1-3H3,(H,34,37)(H,35,38);/q;+1.
What are the key properties of sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium?
sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium has a molecular weight of 544.78 g/mol, XLogP of 3.50, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 58059964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).