3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium

C16H23INO+ — CID 2194997

IUPAC3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)CCCOc1ccc(C)cc1I
InChIInChI=1S/C16H22INO/c1-4-9-18(10-5-2)11-6-12-19-16-8-7-14(3)13-15(16)17/h4-5,7-8,13H,1-2,6,9-12H2,3H3/p+1
InChIKeyNQWLSCUKJOPUHO-UHFFFAOYSA-O
MW372.27 g/mol
LogP2.63
Rot. Bonds9

About 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium

3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium (PubChem CID 2194997) has the molecular formula C16H23INO+ and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium
PubChem CID2194997
Molecular FormulaC16H23INO+
Molecular Weight372.27 g/mol
Exact Mass372.08
IUPAC Name3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)CCCOc1ccc(C)cc1I
InChIInChI=1S/C16H22INO/c1-4-9-18(10-5-2)11-6-12-19-16-8-7-14(3)13-15(16)17/h4-5,7-8,13H,1-2,6,9-12H2,3H3/p+1
InChIKeyNQWLSCUKJOPUHO-UHFFFAOYSA-O
XLogP2.63
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.63
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluoro-2-iodophenoxy)ethoxy]-2-iodo-4-methylbenzene
CID 130444426
1-[2-[2-(2-iodo-4-methylphenoxy)ethoxy]ethoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2284242
2,4-dimethyl-1-pent-4-enoxybenzene
CID 64763519
4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282969
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
bis(prop-2-enyl)-[2-(2,4,6-trimethylphenoxy)ethyl]azanium
CID 7442944
2-(2-methoxy-4-prop-2-enylphenoxy)ethyl-bis(prop-2-enyl)azanium
CID 7442982
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
1-but-3-enoxy-2-iodo-4-methoxybenzene
CID 121219828
4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
CID 19202098
2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate
CID 58160674

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium?
The IUPAC name of 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium (CID 2194997) is 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium?
The canonical SMILES for 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium is C=CC[NH+](CC=C)CCCOc1ccc(C)cc1I.
What is the InChIKey of 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium?
The InChIKey is NQWLSCUKJOPUHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22INO/c1-4-9-18(10-5-2)11-6-12-19-16-8-7-14(3)13-15(16)17/h4-5,7-8,13H,1-2,6,9-12H2,3H3/p+1.
What are the key properties of 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium?
3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium has a molecular weight of 372.27 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-4-methylphenoxy)propyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 2194997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).