4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium

C15H27INO+ — CID 19593236

IUPAC4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium
SMILESCCCCCCCC[N+]1(CC#CI)CCOCC1
InChIInChI=1S/C15H27INO/c1-2-3-4-5-6-7-10-17(11-8-9-16)12-14-18-15-13-17/h2-7,10-15H2,1H3/q+1
InChIKeyDJKSXZSKHHJJIJ-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.59
Rot. Bonds8

About 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium

4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium (PubChem CID 19593236) has the molecular formula C15H27INO+ and a molecular weight of 364.29 g/mol. Its IUPAC name is 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium.

Molecular Properties

Compound Name4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium
PubChem CID19593236
Molecular FormulaC15H27INO+
Molecular Weight364.29 g/mol
Exact Mass364.11
IUPAC Name4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium
SMILESCCCCCCCC[N+]1(CC#CI)CCOCC1
InChIInChI=1S/C15H27INO/c1-2-3-4-5-6-7-10-17(11-8-9-16)12-14-18-15-13-17/h2-7,10-15H2,1H3/q+1
InChIKeyDJKSXZSKHHJJIJ-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium?
The IUPAC name of 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium (CID 19593236) is 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium.
What is the SMILES notation for 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium?
The canonical SMILES for 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium is CCCCCCCC[N+]1(CC#CI)CCOCC1.
What is the InChIKey of 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium?
The InChIKey is DJKSXZSKHHJJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27INO/c1-2-3-4-5-6-7-10-17(11-8-9-16)12-14-18-15-13-17/h2-7,10-15H2,1H3/q+1.
What are the key properties of 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium?
4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium has a molecular weight of 364.29 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium is sourced from PubChem (CID 19593236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).