7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide

C12H22INO — CID 89439503

IUPAC7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide
SMILESC[N+]1(CCCCCCCO)C=CC=C1.[I-]
InChIInChI=1S/C12H22NO.HI/c1-13(10-6-7-11-13)9-5-3-2-4-8-12-14;/h6-7,10-11,14H,2-5,8-9,12H2,1H3;1H/q+1;/p-1
InChIKeyWUHKMFYMLGYWIQ-UHFFFAOYSA-M
MW323.22 g/mol
LogP-0.58
Rot. Bonds7

About 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide

7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide (PubChem CID 89439503) has the molecular formula C12H22INO and a molecular weight of 323.22 g/mol. Its IUPAC name is 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide.

Molecular Properties

Compound Name7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide
PubChem CID89439503
Molecular FormulaC12H22INO
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide
SMILESC[N+]1(CCCCCCCO)C=CC=C1.[I-]
InChIInChI=1S/C12H22NO.HI/c1-13(10-6-7-11-13)9-5-3-2-4-8-12-14;/h6-7,10-11,14H,2-5,8-9,12H2,1H3;1H/q+1;/p-1
InChIKeyWUHKMFYMLGYWIQ-UHFFFAOYSA-M
XLogP-0.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide
CID 89439162
1-heptyl-1-methylpyrrol-1-ium cyanide
CID 171615710
hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
10-(1-methylpiperidin-1-ium-1-yl)decan-1-ol
CID 89438831
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide?
The IUPAC name of 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide (CID 89439503) is 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide.
What is the SMILES notation for 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide?
The canonical SMILES for 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide is C[N+]1(CCCCCCCO)C=CC=C1.[I-].
What is the InChIKey of 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide?
The InChIKey is WUHKMFYMLGYWIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22NO.HI/c1-13(10-6-7-11-13)9-5-3-2-4-8-12-14;/h6-7,10-11,14H,2-5,8-9,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide?
7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide has a molecular weight of 323.22 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide is sourced from PubChem (CID 89439503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).