4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium

C19H23ClN+ — CID 939785

IUPAC4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium
SMILESC=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2
InChIInChI=1S/C19H23ClN/c1-5-21(6-2)11-16-17(12-21)19(20)15-10-8-7-9-14(15)18(16)13(3)4/h7-10H,3,5-6,11-12H2,1-2,4H3/q+1
InChIKeyDYTAPDJBSUHJAD-UHFFFAOYSA-N
MW300.85 g/mol
LogP5.40
Rot. Bonds3

About 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium

4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium (PubChem CID 939785) has the molecular formula C19H23ClN+ and a molecular weight of 300.85 g/mol. Its IUPAC name is 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium.

Molecular Properties

Compound Name4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium
PubChem CID939785
Molecular FormulaC19H23ClN+
Molecular Weight300.85 g/mol
Exact Mass300.15
IUPAC Name4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium
SMILESC=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2
InChIInChI=1S/C19H23ClN/c1-5-21(6-2)11-16-17(12-21)19(20)15-10-8-7-9-14(15)18(16)13(3)4/h7-10H,3,5-6,11-12H2,1-2,4H3/q+1
InChIKeyDYTAPDJBSUHJAD-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.85
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium with MolForge

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Related Compounds

Isoindoline derivative 3
CID 118282967
(E)-3-(4-chlorophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127044326
US10207991, Ex. Cpd. No. 4
CID 71276953
Benz(f)isoindoline, 2-ethyl-, hydrobromide
CID 3045452
Losindole
CID 3045392
(E)-3-(4-chlorophenyl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine
CID 12884227
2,2-Dimethylbenz[f]isoindolinium bromide
CID 12482124
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-methyl-1,3-dihydroisoindole
CID 117784385
US10207991, Ex. Cpd. No. 18
CID 118282959
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
CID 129155673
Losindol
CID 70609497
(E)-3-(2-chlorophenyl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine
CID 12912969

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium?
The IUPAC name of 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium (CID 939785) is 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium.
What is the SMILES notation for 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium?
The canonical SMILES for 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium is C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2.
What is the InChIKey of 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium?
The InChIKey is DYTAPDJBSUHJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN/c1-5-21(6-2)11-16-17(12-21)19(20)15-10-8-7-9-14(15)18(16)13(3)4/h7-10H,3,5-6,11-12H2,1-2,4H3/q+1.
What are the key properties of 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium?
4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium has a molecular weight of 300.85 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-diethyl-9-prop-1-en-2-yl-1,3-dihydrobenzo[f]isoindol-2-ium is sourced from PubChem (CID 939785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).