decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate

C20H35INO3+ — CID 57182827

IUPACdecan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate
SMILESCCCCCCCCC(C)OC(=O)CC[N+]1(CC#CI)CCOCC1
InChIInChI=1S/C20H35INO3/c1-3-4-5-6-7-8-10-19(2)25-20(23)11-14-22(13-9-12-21)15-17-24-18-16-22/h19H,3-8,10-11,13-18H2,1-2H3/q+1
InChIKeyFAKGQUDURKIEOX-UHFFFAOYSA-N
MW464.41 g/mol
LogP4.30
Rot. Bonds12

About decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate

decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate (PubChem CID 57182827) has the molecular formula C20H35INO3+ and a molecular weight of 464.41 g/mol. Its IUPAC name is decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate.

Molecular Properties

Compound Namedecan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate
PubChem CID57182827
Molecular FormulaC20H35INO3+
Molecular Weight464.41 g/mol
Exact Mass464.17
IUPAC Namedecan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate
SMILESCCCCCCCCC(C)OC(=O)CC[N+]1(CC#CI)CCOCC1
InChIInChI=1S/C20H35INO3/c1-3-4-5-6-7-8-10-19(2)25-20(23)11-14-22(13-9-12-21)15-17-24-18-16-22/h19H,3-8,10-11,13-18H2,1-2H3/q+1
InChIKeyFAKGQUDURKIEOX-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
CID 165051980
CID 165051980
hexadecanoic acid;octan-2-yl decanoate
CID 175161425

Frequently Asked Questions

What is the IUPAC name of decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate?
The IUPAC name of decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate (CID 57182827) is decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate.
What is the SMILES notation for decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate?
The canonical SMILES for decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate is CCCCCCCCC(C)OC(=O)CC[N+]1(CC#CI)CCOCC1.
What is the InChIKey of decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate?
The InChIKey is FAKGQUDURKIEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35INO3/c1-3-4-5-6-7-8-10-19(2)25-20(23)11-14-22(13-9-12-21)15-17-24-18-16-22/h19H,3-8,10-11,13-18H2,1-2H3/q+1.
What are the key properties of decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate?
decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate has a molecular weight of 464.41 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl 3-[4-(3-iodoprop-2-ynyl)morpholin-4-ium-4-yl]propanoate is sourced from PubChem (CID 57182827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).